2,3-dimethylhexan-2-amine;hexanoic acid

C14H31NO2 — CID 173175162

IUPAC2,3-dimethylhexan-2-amine;hexanoic acid
SMILESCCCC(C)C(C)(C)N.CCCCCC(=O)O
InChIInChI=1S/C8H19N.C6H12O2/c1-5-6-7(2)8(3,4)9;1-2-3-4-5-6(7)8/h7H,5-6,9H2,1-4H3;2-5H2,1H3,(H,7,8)
InChIKeyZBAVCYUPIPRJES-UHFFFAOYSA-N
MW245.41 g/mol
LogP3.81
Rot. Bonds7

About 2,3-dimethylhexan-2-amine;hexanoic acid

2,3-dimethylhexan-2-amine;hexanoic acid (PubChem CID 173175162) has the molecular formula C14H31NO2 and a molecular weight of 245.41 g/mol. Its IUPAC name is 2,3-dimethylhexan-2-amine;hexanoic acid.

Molecular Properties

Compound Name2,3-dimethylhexan-2-amine;hexanoic acid
PubChem CID173175162
Molecular FormulaC14H31NO2
Molecular Weight245.41 g/mol
Exact Mass245.24
IUPAC Name2,3-dimethylhexan-2-amine;hexanoic acid
SMILESCCCC(C)C(C)(C)N.CCCCCC(=O)O
InChIInChI=1S/C8H19N.C6H12O2/c1-5-6-7(2)8(3,4)9;1-2-3-4-5-6(7)8/h7H,5-6,9H2,1-4H3;2-5H2,1H3,(H,7,8)
InChIKeyZBAVCYUPIPRJES-UHFFFAOYSA-N
XLogP3.81
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.41
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethylnonan-2-amine;hexanoic acid
CID 173175130
2,3-dimethylundecan-2-amine;pentanoic acid
CID 173175135
2,3-dimethylbutan-2-amine;octanoic acid
CID 173175161
2,3-dimethyldecan-2-amine;propanoic acid
CID 173175223
acetic acid;2,3-dimethylundecan-2-amine
CID 173175122
hexanoic acid;2-methylpropan-2-ol
CID 161308342
CID 87268776
CID 87268776
2-methylpropane-1,2-diamine;tetradecanoic acid
CID 172833442
2,3-dimethylhexadecan-2-amine
CID 87479269
4,5,5-trimethylundecan-6-one
CID 173241130
(813C)octadecanoic acid
CID 171379166
decanedioic acid;docosane
CID 158450687

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylhexan-2-amine;hexanoic acid?
The IUPAC name of 2,3-dimethylhexan-2-amine;hexanoic acid (CID 173175162) is 2,3-dimethylhexan-2-amine;hexanoic acid.
What is the SMILES notation for 2,3-dimethylhexan-2-amine;hexanoic acid?
The canonical SMILES for 2,3-dimethylhexan-2-amine;hexanoic acid is CCCC(C)C(C)(C)N.CCCCCC(=O)O.
What is the InChIKey of 2,3-dimethylhexan-2-amine;hexanoic acid?
The InChIKey is ZBAVCYUPIPRJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N.C6H12O2/c1-5-6-7(2)8(3,4)9;1-2-3-4-5-6(7)8/h7H,5-6,9H2,1-4H3;2-5H2,1H3,(H,7,8).
What are the key properties of 2,3-dimethylhexan-2-amine;hexanoic acid?
2,3-dimethylhexan-2-amine;hexanoic acid has a molecular weight of 245.41 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylhexan-2-amine;hexanoic acid is sourced from PubChem (CID 173175162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).