4-(hexadecylamino)-2-methylbenzoic acid

C24H41NO2 — CID 20536489

IUPAC4-(hexadecylamino)-2-methylbenzoic acid
SMILESCCCCCCCCCCCCCCCCNc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C24H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-22-17-18-23(24(26)27)21(2)20-22/h17-18,20,25H,3-16,19H2,1-2H3,(H,26,27)
InChIKeyRELIHEMHAKMQQO-UHFFFAOYSA-N
MW375.60 g/mol
LogP7.59
Rot. Bonds17

About 4-(hexadecylamino)-2-methylbenzoic acid

4-(hexadecylamino)-2-methylbenzoic acid (PubChem CID 20536489) has the molecular formula C24H41NO2 and a molecular weight of 375.60 g/mol. Its IUPAC name is 4-(hexadecylamino)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(hexadecylamino)-2-methylbenzoic acid
PubChem CID20536489
Molecular FormulaC24H41NO2
Molecular Weight375.60 g/mol
Exact Mass375.31
IUPAC Name4-(hexadecylamino)-2-methylbenzoic acid
SMILESCCCCCCCCCCCCCCCCNc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C24H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-22-17-18-23(24(26)27)21(2)20-22/h17-18,20,25H,3-16,19H2,1-2H3,(H,26,27)
InChIKeyRELIHEMHAKMQQO-UHFFFAOYSA-N
XLogP7.59
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.60
LogP ≤ 57.59
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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Frequently Asked Questions

What is the IUPAC name of 4-(hexadecylamino)-2-methylbenzoic acid?
The IUPAC name of 4-(hexadecylamino)-2-methylbenzoic acid (CID 20536489) is 4-(hexadecylamino)-2-methylbenzoic acid.
What is the SMILES notation for 4-(hexadecylamino)-2-methylbenzoic acid?
The canonical SMILES for 4-(hexadecylamino)-2-methylbenzoic acid is CCCCCCCCCCCCCCCCNc1ccc(C(=O)O)c(C)c1.
What is the InChIKey of 4-(hexadecylamino)-2-methylbenzoic acid?
The InChIKey is RELIHEMHAKMQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-22-17-18-23(24(26)27)21(2)20-22/h17-18,20,25H,3-16,19H2,1-2H3,(H,26,27).
What are the key properties of 4-(hexadecylamino)-2-methylbenzoic acid?
4-(hexadecylamino)-2-methylbenzoic acid has a molecular weight of 375.60 g/mol, XLogP of 7.59, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hexadecylamino)-2-methylbenzoic acid is sourced from PubChem (CID 20536489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).