3-(azepan-1-yl)-4-methylbenzoic acid

C14H19NO2 — CID 79686827

IUPAC3-(azepan-1-yl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1N1CCCCCC1
InChIInChI=1S/C14H19NO2/c1-11-6-7-12(14(16)17)10-13(11)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9H2,1H3,(H,16,17)
InChIKeyKRHCFAHKAAAQFI-UHFFFAOYSA-N
MW233.31 g/mol
LogP3.07
Rot. Bonds2

About 3-(azepan-1-yl)-4-methylbenzoic acid

3-(azepan-1-yl)-4-methylbenzoic acid (PubChem CID 79686827) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-(azepan-1-yl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(azepan-1-yl)-4-methylbenzoic acid
PubChem CID79686827
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name3-(azepan-1-yl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1N1CCCCCC1
InChIInChI=1S/C14H19NO2/c1-11-6-7-12(14(16)17)10-13(11)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9H2,1H3,(H,16,17)
InChIKeyKRHCFAHKAAAQFI-UHFFFAOYSA-N
XLogP3.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(azepan-1-yl)-4-methylbenzoic 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

4-methyl-3-pyrrolidin-1-ylbenzamide
CID 68604380
2-methyl-1-(4-methyl-3-pyrrolidin-1-ylphenyl)propan-1-one
CID 82115885
1-(4-methyl-3-pyrrolidin-1-ylphenyl)propan-1-one
CID 82113955
3-(2-azaspiro[3.6]decan-2-yl)-4-methylbenzoic acid
CID 79686719
4-chloro-3-piperidin-1-ylbenzoic acid
CID 7148438
N-(diaminomethylidene)-4-methyl-3-pyrrolidin-1-ylbenzamide
CID 18956213
4-(azocan-1-yl)-3-chlorobenzoic acid
CID 63088316
3-chloro-4-piperidin-1-ylbenzoic acid
CID 18956231
4-chloro-3-pyrrolidin-1-ylbenzoic acid
CID 7148434
2-methyl-4-piperidin-1-ylquinoline-6-carboxylic acid
CID 7137984
3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoic acid
CID 53214082
cyclohexane;4-methylbenzene-1,3-dicarboxylic acid
CID 174566305

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-4-methylbenzoic acid?
The IUPAC name of 3-(azepan-1-yl)-4-methylbenzoic acid (CID 79686827) is 3-(azepan-1-yl)-4-methylbenzoic acid.
What is the SMILES notation for 3-(azepan-1-yl)-4-methylbenzoic acid?
The canonical SMILES for 3-(azepan-1-yl)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-4-methylbenzoic acid?
The InChIKey is KRHCFAHKAAAQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-11-6-7-12(14(16)17)10-13(11)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9H2,1H3,(H,16,17).
What are the key properties of 3-(azepan-1-yl)-4-methylbenzoic acid?
3-(azepan-1-yl)-4-methylbenzoic acid has a molecular weight of 233.31 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-4-methylbenzoic acid is sourced from PubChem (CID 79686827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).