hexanoic acid;N-methyltridecan-1-amine

C20H43NO2 — CID 173175224

IUPAChexanoic acid;N-methyltridecan-1-amine
SMILESCCCCCC(=O)O.CCCCCCCCCCCCCNC
InChIInChI=1S/C14H31N.C6H12O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-2;1-2-3-4-5-6(7)8/h15H,3-14H2,1-2H3;2-5H2,1H3,(H,7,8)
InChIKeyRPRQBUGPKQICBY-UHFFFAOYSA-N
MW329.57 g/mol
LogP6.17
Rot. Bonds16

About hexanoic acid;N-methyltridecan-1-amine

hexanoic acid;N-methyltridecan-1-amine (PubChem CID 173175224) has the molecular formula C20H43NO2 and a molecular weight of 329.57 g/mol. Its IUPAC name is hexanoic acid;N-methyltridecan-1-amine.

Molecular Properties

Compound Namehexanoic acid;N-methyltridecan-1-amine
PubChem CID173175224
Molecular FormulaC20H43NO2
Molecular Weight329.57 g/mol
Exact Mass329.33
IUPAC Namehexanoic acid;N-methyltridecan-1-amine
SMILESCCCCCC(=O)O.CCCCCCCCCCCCCNC
InChIInChI=1S/C14H31N.C6H12O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-2;1-2-3-4-5-6(7)8/h15H,3-14H2,1-2H3;2-5H2,1H3,(H,7,8)
InChIKeyRPRQBUGPKQICBY-UHFFFAOYSA-N
XLogP6.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.57
LogP ≤ 56.17
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

6-(methylamino)hexanoic acid
CID 4989372
5-(methylamino)pentanoic acid
CID 91583432
dodecanoic acid;2-(methylamino)ethanol
CID 11500072
dibutyltin;bis(6-(methylamino)hexanoic acid)
CID 175286402
docosanoic acid;N-methylmethanamine
CID 87854967
ethane;5-(methylamino)pentanoic acid
CID 178043439
CID 57488644
CID 57488644
docosanoic acid;N,N',N'-trimethylpropane-1,3-diamine
CID 172819174
12-(pentylamino)dodecanoic acid
CID 57245176
6-(hentetracontylamino)hexanoic acid
CID 146291055
6-(hexylamino)hexanoic acid
CID 18001086
decanedioic acid;N-hexylhexan-1-amine
CID 88745136

Frequently Asked Questions

What is the IUPAC name of hexanoic acid;N-methyltridecan-1-amine?
The IUPAC name of hexanoic acid;N-methyltridecan-1-amine (CID 173175224) is hexanoic acid;N-methyltridecan-1-amine.
What is the SMILES notation for hexanoic acid;N-methyltridecan-1-amine?
The canonical SMILES for hexanoic acid;N-methyltridecan-1-amine is CCCCCC(=O)O.CCCCCCCCCCCCCNC.
What is the InChIKey of hexanoic acid;N-methyltridecan-1-amine?
The InChIKey is RPRQBUGPKQICBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N.C6H12O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-2;1-2-3-4-5-6(7)8/h15H,3-14H2,1-2H3;2-5H2,1H3,(H,7,8).
What are the key properties of hexanoic acid;N-methyltridecan-1-amine?
hexanoic acid;N-methyltridecan-1-amine has a molecular weight of 329.57 g/mol, XLogP of 6.17, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexanoic acid;N-methyltridecan-1-amine is sourced from PubChem (CID 173175224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).