4-methyl-2-(5-methylhexylamino)benzoic acid

C15H23NO2 — CID 115325938

IUPAC4-methyl-2-(5-methylhexylamino)benzoic acid
SMILESCc1ccc(C(=O)O)c(NCCCCC(C)C)c1
InChIInChI=1S/C15H23NO2/c1-11(2)6-4-5-9-16-14-10-12(3)7-8-13(14)15(17)18/h7-8,10-11,16H,4-6,9H2,1-3H3,(H,17,18)
InChIKeyQHSHZKYBKDINRJ-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.93
Rot. Bonds7

About 4-methyl-2-(5-methylhexylamino)benzoic acid

4-methyl-2-(5-methylhexylamino)benzoic acid (PubChem CID 115325938) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 4-methyl-2-(5-methylhexylamino)benzoic acid.

Molecular Properties

Compound Name4-methyl-2-(5-methylhexylamino)benzoic acid
PubChem CID115325938
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name4-methyl-2-(5-methylhexylamino)benzoic acid
SMILESCc1ccc(C(=O)O)c(NCCCCC(C)C)c1
InChIInChI=1S/C15H23NO2/c1-11(2)6-4-5-9-16-14-10-12(3)7-8-13(14)15(17)18/h7-8,10-11,16H,4-6,9H2,1-3H3,(H,17,18)
InChIKeyQHSHZKYBKDINRJ-UHFFFAOYSA-N
XLogP3.93
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.93
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

4-methyl-2-(7-methyloctylamino)benzoic acid
CID 107815537
2-(4-hydroxypentylamino)-4-methylbenzoic acid
CID 106136495
4-chloro-2-(5-methylhexylamino)benzoic acid
CID 113287884
4-bromo-2-(7-methyloctylamino)benzoic acid
CID 107818202
2-(4-methoxybutylamino)-4-methylbenzoic acid
CID 62710496
5-methyl-2-(3-methylbutylamino)benzoic acid
CID 18802499
5-amino-2-(7-methyloctylamino)benzoic acid
CID 107817773
4-chloro-2-(3-methylbutylamino)benzoic acid
CID 63510016
2-[2-(3-hydroxypropylsulfanyl)ethylamino]-4-methylbenzoic acid
CID 106305441
5-fluoro-2-(4-methylpentylamino)benzoic acid
CID 63672827
4-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzoic acid
CID 79356430
2-fluoro-4-methyl-N-(5-methylhexyl)benzamide
CID 79790982

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(5-methylhexylamino)benzoic acid?
The IUPAC name of 4-methyl-2-(5-methylhexylamino)benzoic acid (CID 115325938) is 4-methyl-2-(5-methylhexylamino)benzoic acid.
What is the SMILES notation for 4-methyl-2-(5-methylhexylamino)benzoic acid?
The canonical SMILES for 4-methyl-2-(5-methylhexylamino)benzoic acid is Cc1ccc(C(=O)O)c(NCCCCC(C)C)c1.
What is the InChIKey of 4-methyl-2-(5-methylhexylamino)benzoic acid?
The InChIKey is QHSHZKYBKDINRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-11(2)6-4-5-9-16-14-10-12(3)7-8-13(14)15(17)18/h7-8,10-11,16H,4-6,9H2,1-3H3,(H,17,18).
What are the key properties of 4-methyl-2-(5-methylhexylamino)benzoic acid?
4-methyl-2-(5-methylhexylamino)benzoic acid has a molecular weight of 249.35 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(5-methylhexylamino)benzoic acid is sourced from PubChem (CID 115325938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).