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1-[Bis(3-methylbutyl)amino]-2-propanone

PubChem CID
58984264
Structure
1-[Bis(3-methylbutyl)amino]-2-propanone_small.png
1-[Bis(3-methylbutyl)amino]-2-propanone_3D_Structure.png
Molecular Formula
Synonyms
  • SCHEMBL13327027
  • DTXSID201279236
  • 1-[Bis(3-methylbutyl)amino]-2-propanone
  • 412308-54-4
Molecular Weight
213.36 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2012-08-19
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-[Bis(3-methylbutyl)amino]-2-propanone.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
N(isoamyl2)Gly-Me
Sequence
G

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

1-[bis(3-methylbutyl)amino]propan-2-one
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C13H27NO/c1-11(2)6-8-14(10-13(5)15)9-7-12(3)4/h11-12H,6-10H2,1-5H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

MKHQDCPCYMJNLO-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

CC(C)CCN(CCC(C)C)CC(=O)C
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

3.2 Molecular Formula

C13H27NO
Computed by PubChem 2.1 (PubChem release 2019.06.18)

3.3 Other Identifiers

3.3.1 CAS

3.3.2 DSSTox Substance ID

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
213.36 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.4
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
213.209264485 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
213.209264485 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
20.3Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
15
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
163
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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 2019.01.04)

6 Patents

6.1 Depositor-Supplied Patent Identifiers

6.2 Chemical Co-Occurrences in Patents

7 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    1-[Bis(3-methylbutyl)amino]-2-propanone
    https://commonchemistry.cas.org/detail?cas_rn=412308-54-4
  2. EPA DSSTox
    1-[Bis(3-methylbutyl)amino]-2-propanone
    https://comptox.epa.gov/dashboard/DTXSID201279236
  3. PubChem
CONTENTS