N-[(3-methylthiophen-2-yl)methyl]cyclohexanamine
PubChem CID
4721499
Structure
Molecular Formula
Synonyms
- N-[(3-methylthiophen-2-yl)methyl]cyclohexanamine
- MLS001208909
- 878714-88-6
- Cyclohexyl-(3-methyl-thiophen-2-ylmethyl)-amine
- SMR000524948
Molecular Weight
209.35 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2005-09-16
- Modify:2025-01-25
Chemical Structure Depiction
N-[(3-methylthiophen-2-yl)methyl]cyclohexanamine
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C12H19NS/c1-10-7-8-14-12(10)9-13-11-5-3-2-4-6-11/h7-8,11,13H,2-6,9H2,1H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
NGMYCEGDKQRRPW-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CC1=C(SC=C1)CNC2CCCCC2
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C12H19NS
Computed by PubChem 2.2 (PubChem release 2024.11.20)
878714-88-6
- N-[(3-methylthiophen-2-yl)methyl]cyclohexanamine
- MLS001208909
- 878714-88-6
- Cyclohexyl-(3-methyl-thiophen-2-ylmethyl)-amine
- SMR000524948
- N-cyclohexyl-N-[(3-methyl-2-thienyl)methyl]amine
- CHEMBL1406999
- BDBM66709
- cid_4721499
- DTXSID401322873
- HMS2834K07
- STK284185
- AKOS000222521
- cyclohexyl-[(3-methyl-2-thienyl)methyl]amine
- AN-465/42966096
- N-[(3-methyl-2-thiophenyl)methyl]cyclohexanamine
- Z90503521
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
209.35 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
3.2
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
209.12382078 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
209.12382078 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
40.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
14
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
166
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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)
24.1 [ug/mL] (The mean of the results at pH 7.4)
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Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
- Burnham Center for Chemical Genomics
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.html
- EPA DSSToxN-[(3-methylthiophen-2-yl)methyl]cyclohexanaminehttps://comptox.epa.gov/dashboard/DTXSID401322873
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS