N,N-Dimethyl-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy)propan-1-amine
PubChem CID
24229609
Structure
Chemical Safety
Molecular Formula
Synonyms
- 627899-90-5
- N,N-Dimethyl-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy)propan-1-amine
- N,N-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-1-amine
- 2-{4-[3-(Dimethylamino)propoxy]phenyl}-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
- 4-[3-(Dimethylamino)propoxy]phenylboronic acid, pinacol ester
Molecular Weight
305.2 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2008-02-29
- Modify:2024-12-28
Chemical Structure Depiction
Conformer generation is disallowed since MMFF94s unsupported element
N,N-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-1-amine
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C17H28BNO3/c1-16(2)17(3,4)22-18(21-16)14-8-10-15(11-9-14)20-13-7-12-19(5)6/h8-11H,7,12-13H2,1-6H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
ONRJKPSMQGEPHV-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)OCCCN(C)C
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C17H28BNO3
Computed by PubChem 2.2 (PubChem release 2021.10.14)
627899-90-5
- 627899-90-5
- N,N-Dimethyl-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy)propan-1-amine
- N,N-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-1-amine
- 2-{4-[3-(Dimethylamino)propoxy]phenyl}-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
- 4-[3-(Dimethylamino)propoxy]phenylboronic acid, pinacol ester
- MFCD09702395
- 4-[3-(Dimethylamino)propoxy]benzeneboronic acid, pinacol ester
- DIMETHYL({3-[4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENOXY]PROPYL})AMINE
- SCHEMBL722167
- C17H28BNO3
- DTXSID90640318
- ONRJKPSMQGEPHV-UHFFFAOYSA-N
- CAB89990
- AKOS016016398
- DS-14890
- DB-073194
- CS-0153852
- W18351
- (4-(3-(Dimethylamino)propoxy)phenyl)boronic acid pinacol ester
- 4-[3-(Dimethylamino)propoxy]phenylboronic acid,pinacol ester
- 2-{4-[3-(dimethylamino)propoxy]phenyl}-4,4,5,5-tetramethyl- 1,3,2-dioxaborolane
- dimethyl-{3-[4-(4,4,5,5-tetramethyl[1,3,2]dioxaborolan-2-yl)phenoxy]propyl}amine
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
305.2 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
305.2162239 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
305.2162239 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
30.9Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
22
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
336
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Pictogram(s)
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)
ECHA C&L Notifications Summary
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Skin Corr. 1B (100%)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=ONRJKPSMQGEPHV-UHFFFAOYSA-N
- EPA DSSToxN,N-Dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-1-aminehttps://comptox.epa.gov/dashboard/DTXSID90640318CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- European Chemicals Agency (ECHA)LICENSEUse of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.https://echa.europa.eu/web/guest/legal-notice4-[3-(Dimethylamino)propoxy]benzeneboronic acid, pinacol esterhttps://echa.europa.eu/substance-information/-/substanceinfo/100.166.5874-[3-(Dimethylamino)propoxy]benzeneboronic acid, pinacol ester (EC: 638-914-2)https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/171427
- Japan Chemical Substance Dictionary (Nikkaji)
- WikidataN,N-Dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-1-aminehttps://www.wikidata.org/wiki/Q82550629
- PubChem
- GHS Classification (UNECE)GHS Classification Treehttp://www.unece.org/trans/danger/publi/ghs/ghs_welcome_e.html
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403351426https://pubchem.ncbi.nlm.nih.gov/substance/403351426
CONTENTS