4-(1-amino-5-methylhexyl)benzoic acid

C14H21NO2 — CID 67326826

IUPAC4-(1-amino-5-methylhexyl)benzoic acid
SMILESCC(C)CCCC(N)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H21NO2/c1-10(2)4-3-5-13(15)11-6-8-12(9-7-11)14(16)17/h6-10,13H,3-5,15H2,1-2H3,(H,16,17)
InChIKeyXZNQULUVHKTIDA-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.21
Rot. Bonds6

About 4-(1-amino-5-methylhexyl)benzoic acid

4-(1-amino-5-methylhexyl)benzoic acid (PubChem CID 67326826) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-(1-amino-5-methylhexyl)benzoic acid.

Molecular Properties

Compound Name4-(1-amino-5-methylhexyl)benzoic acid
PubChem CID67326826
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name4-(1-amino-5-methylhexyl)benzoic acid
SMILESCC(C)CCCC(N)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H21NO2/c1-10(2)4-3-5-13(15)11-6-8-12(9-7-11)14(16)17/h6-10,13H,3-5,15H2,1-2H3,(H,16,17)
InChIKeyXZNQULUVHKTIDA-UHFFFAOYSA-N
XLogP3.21
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-(1-amino-5-methylhexyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl 4-[(1R)-1-amino-6-methylheptyl]benzoate
CID 58353265
propan-2-yl 4-(1-amino-6-methylheptyl)benzoate
CID 67327870
4-[(1S)-1-amino-3-hydroxypropyl]benzoic acid;hydrochloride
CID 171217673
4-[(1R)-1-amino-4,4,4-trifluorobutyl]benzoic acid
CID 171198139
4-(1-amino-5-methylhexyl)-N,N-dimethylaniline
CID 105177155
5-methyl-1-(4-methylsulfanylphenyl)hexan-1-amine
CID 105028980
4-(6-methylheptyl)benzoic acid
CID 70349425
5-amino-5-(4-propan-2-ylphenyl)pentanoic acid
CID 54908179
4-(4-methylpentoxy)benzoic acid
CID 22645282
3-amino-4-(4-methylpentoxy)benzoic acid
CID 54888195
1-(3-chloro-4-methylphenyl)-5-methylhexan-1-amine
CID 105028693
4-(4-methylpentylamino)benzoic acid
CID 63003341

Frequently Asked Questions

What is the IUPAC name of 4-(1-amino-5-methylhexyl)benzoic acid?
The IUPAC name of 4-(1-amino-5-methylhexyl)benzoic acid (CID 67326826) is 4-(1-amino-5-methylhexyl)benzoic acid.
What is the SMILES notation for 4-(1-amino-5-methylhexyl)benzoic acid?
The canonical SMILES for 4-(1-amino-5-methylhexyl)benzoic acid is CC(C)CCCC(N)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(1-amino-5-methylhexyl)benzoic acid?
The InChIKey is XZNQULUVHKTIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10(2)4-3-5-13(15)11-6-8-12(9-7-11)14(16)17/h6-10,13H,3-5,15H2,1-2H3,(H,16,17).
What are the key properties of 4-(1-amino-5-methylhexyl)benzoic acid?
4-(1-amino-5-methylhexyl)benzoic acid has a molecular weight of 235.33 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-amino-5-methylhexyl)benzoic acid is sourced from PubChem (CID 67326826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).