2-(aminomethyl)-2-octyldecanoic acid

C19H39NO2 — CID 54024199

IUPAC2-(aminomethyl)-2-octyldecanoic acid
SMILESCCCCCCCCC(CN)(CCCCCCCC)C(=O)O
InChIInChI=1S/C19H39NO2/c1-3-5-7-9-11-13-15-19(17-20,18(21)22)16-14-12-10-8-6-4-2/h3-17,20H2,1-2H3,(H,21,22)
InChIKeyLBAFGZLHYPXYCP-UHFFFAOYSA-N
MW313.53 g/mol
LogP5.52
Rot. Bonds16

About 2-(aminomethyl)-2-octyldecanoic acid

2-(aminomethyl)-2-octyldecanoic acid (PubChem CID 54024199) has the molecular formula C19H39NO2 and a molecular weight of 313.53 g/mol. Its IUPAC name is 2-(aminomethyl)-2-octyldecanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-2-octyldecanoic acid
PubChem CID54024199
Molecular FormulaC19H39NO2
Molecular Weight313.53 g/mol
Exact Mass313.30
IUPAC Name2-(aminomethyl)-2-octyldecanoic acid
SMILESCCCCCCCCC(CN)(CCCCCCCC)C(=O)O
InChIInChI=1S/C19H39NO2/c1-3-5-7-9-11-13-15-19(17-20,18(21)22)16-14-12-10-8-6-4-2/h3-17,20H2,1-2H3,(H,21,22)
InChIKeyLBAFGZLHYPXYCP-UHFFFAOYSA-N
XLogP5.52
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.53
LogP ≤ 55.52
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

2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
2-hexyl-2-propylnonanoic acid
CID 25095857
2,2-diethyltridecanoic acid
CID 138578067
2,2-dibutyloctanoic acid;neodymium
CID 174758367
2,2-diethylnonadecanoic acid
CID 139750929
2-butyl-2-ethylnonanoic acid
CID 57042574
2-nonyl-2-(sulfanylmethyl)undecanoic acid
CID 87392975
2-dodecyl-2-(sulfanylmethyl)tetradecanoic acid
CID 142625168
2,2-di(pentadecyl)butanedioic acid
CID 88541002
2,2-dioctylnonanedioic acid
CID 19037211

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-octyldecanoic acid?
The IUPAC name of 2-(aminomethyl)-2-octyldecanoic acid (CID 54024199) is 2-(aminomethyl)-2-octyldecanoic acid.
What is the SMILES notation for 2-(aminomethyl)-2-octyldecanoic acid?
The canonical SMILES for 2-(aminomethyl)-2-octyldecanoic acid is CCCCCCCCC(CN)(CCCCCCCC)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-2-octyldecanoic acid?
The InChIKey is LBAFGZLHYPXYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39NO2/c1-3-5-7-9-11-13-15-19(17-20,18(21)22)16-14-12-10-8-6-4-2/h3-17,20H2,1-2H3,(H,21,22).
What are the key properties of 2-(aminomethyl)-2-octyldecanoic acid?
2-(aminomethyl)-2-octyldecanoic acid has a molecular weight of 313.53 g/mol, XLogP of 5.52, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-octyldecanoic acid is sourced from PubChem (CID 54024199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).