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1-(Dimethylamino)propan-2-ol;methane;3-methylphenol;2-[4-(2-methylpropyl)phenyl]propanoic acid;propane

PubChem CID
142838967
Structure
1-(Dimethylamino)propan-2-ol;methane;3-methylphenol;2-[4-(2-methylpropyl)phenyl]propanoic acid;propane_small.png
Molecular Formula
Molecular Weight
477.7 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2019-12-07
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-(Dimethylamino)propan-2-ol;methane;3-methylphenol;2-[4-(2-methylpropyl)phenyl]propanoic acid;propane.png

1.2 3D Status

Conformer generation is disallowed since mixture or salt

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(dimethylamino)propan-2-ol;methane;3-methylphenol;2-[4-(2-methylpropyl)phenyl]propanoic acid;propane
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C13H18O2.C7H8O.C5H13NO.C3H8.CH4/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;1-6-3-2-4-7(8)5-6;1-5(7)4-6(2)3;1-3-2;/h4-7,9-10H,8H2,1-3H3,(H,14,15);2-5,8H,1H3;5,7H,4H2,1-3H3;3H2,1-2H3;1H4
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

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

2.1.4 SMILES

C.CCC.CC1=CC(=CC=C1)O.CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.CC(CN(C)C)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C29H51NO4
Computed by PubChem 2.1 (PubChem release 2019.06.18)

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
477.7 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
477.38180911 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
477.38180911 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
81 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
34
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
319
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
2
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
5
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.06.18)

5 Patents

5.1 WIPO PATENTSCOPE

6 Information Sources

CONTENTS