2-(azepan-2-yl)-5-methoxybenzoic acid

C14H19NO3 — CID 12784739

IUPAC2-(azepan-2-yl)-5-methoxybenzoic acid
SMILESCOc1ccc(C2CCCCCN2)c(C(=O)O)c1
InChIInChI=1S/C14H19NO3/c1-18-10-6-7-11(12(9-10)14(16)17)13-5-3-2-4-8-15-13/h6-7,9,13,15H,2-5,8H2,1H3,(H,16,17)
InChIKeyOSUWNJOBZIWVEW-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.60
Rot. Bonds3

About 2-(azepan-2-yl)-5-methoxybenzoic acid

2-(azepan-2-yl)-5-methoxybenzoic acid (PubChem CID 12784739) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-(azepan-2-yl)-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-(azepan-2-yl)-5-methoxybenzoic acid
PubChem CID12784739
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-(azepan-2-yl)-5-methoxybenzoic acid
SMILESCOc1ccc(C2CCCCCN2)c(C(=O)O)c1
InChIInChI=1S/C14H19NO3/c1-18-10-6-7-11(12(9-10)14(16)17)13-5-3-2-4-8-15-13/h6-7,9,13,15H,2-5,8H2,1H3,(H,16,17)
InChIKeyOSUWNJOBZIWVEW-UHFFFAOYSA-N
XLogP2.60
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-methoxy-2-methylphenyl)azepane
CID 26189003
(2S)-2-(2,4-dimethoxyphenyl)piperidine
CID 7022848
2-(2-bromo-4-methoxyphenyl)piperidine
CID 82625568
4-methoxy-2-[(2S)-piperidin-2-yl]phenol
CID 131531573
4-methoxy-2-[(2R)-piperidin-2-yl]phenol
CID 131513044
(2R)-2-(2,4-dimethoxyphenyl)piperidine;hydrochloride
CID 171195361
2-(2-bromo-5-methoxyphenyl)azepane
CID 62543075
(2S)-2-(2-fluoro-4-methoxyphenyl)piperidine;hydrochloride
CID 171194833
5-methoxy-2-[(2R)-pyrrolidin-2-yl]phenol;hydrochloride
CID 171195842
5-methoxy-2-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid
CID 104914464
7-methoxy-2-pyrrolidin-2-ylquinoline-4-carboxylic acid
CID 84641748
2-(azepane-2-carbonylamino)-4-methoxybenzoic acid
CID 115411626

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-2-yl)-5-methoxybenzoic acid?
The IUPAC name of 2-(azepan-2-yl)-5-methoxybenzoic acid (CID 12784739) is 2-(azepan-2-yl)-5-methoxybenzoic acid.
What is the SMILES notation for 2-(azepan-2-yl)-5-methoxybenzoic acid?
The canonical SMILES for 2-(azepan-2-yl)-5-methoxybenzoic acid is COc1ccc(C2CCCCCN2)c(C(=O)O)c1.
What is the InChIKey of 2-(azepan-2-yl)-5-methoxybenzoic acid?
The InChIKey is OSUWNJOBZIWVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-18-10-6-7-11(12(9-10)14(16)17)13-5-3-2-4-8-15-13/h6-7,9,13,15H,2-5,8H2,1H3,(H,16,17).
What are the key properties of 2-(azepan-2-yl)-5-methoxybenzoic acid?
2-(azepan-2-yl)-5-methoxybenzoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-2-yl)-5-methoxybenzoic acid is sourced from PubChem (CID 12784739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).