3-(azepan-4-ylamino)benzoic acid

C13H18N2O2 — CID 103980877

IUPAC3-(azepan-4-ylamino)benzoic acid
SMILESO=C(O)c1cccc(NC2CCCNCC2)c1
InChIInChI=1S/C13H18N2O2/c16-13(17)10-3-1-4-12(9-10)15-11-5-2-7-14-8-6-11/h1,3-4,9,11,14-15H,2,5-8H2,(H,16,17)
InChIKeyNUSBJGKAZGMEGG-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.94
Rot. Bonds3

About 3-(azepan-4-ylamino)benzoic acid

3-(azepan-4-ylamino)benzoic acid (PubChem CID 103980877) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-(azepan-4-ylamino)benzoic acid.

Molecular Properties

Compound Name3-(azepan-4-ylamino)benzoic acid
PubChem CID103980877
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3-(azepan-4-ylamino)benzoic acid
SMILESO=C(O)c1cccc(NC2CCCNCC2)c1
InChIInChI=1S/C13H18N2O2/c16-13(17)10-3-1-4-12(9-10)15-11-5-2-7-14-8-6-11/h1,3-4,9,11,14-15H,2,5-8H2,(H,16,17)
InChIKeyNUSBJGKAZGMEGG-UHFFFAOYSA-N
XLogP1.94
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-(azepan-4-ylamino)benzene-1,3-dicarboxamide
CID 103980762
N-(3-chlorophenyl)azepan-4-amine
CID 105482710
3-(thian-4-ylamino)benzoic acid
CID 43511387
N-[(4S)-azepan-4-yl]benzamide
CID 146196053
N-(3-propan-2-ylphenyl)azepan-4-amine
CID 113361401
3-[(1-phenylpiperidin-4-yl)amino]benzoic acid
CID 164589789
3-(piperidin-4-ylmethylamino)benzoic acid
CID 79707352
N-cyclopropyl-3-(cyclopropylamino)benzamide
CID 103438850
4-(azepan-4-ylamino)-2-chlorobenzamide
CID 103981405
N-(3-propoxyphenyl)azepan-4-amine
CID 103981177
tert-butyl N-[3-(piperidin-4-ylamino)phenyl]carbamate
CID 68961364
N-piperidin-3-ylbenzamide
CID 22017045

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-4-ylamino)benzoic acid?
The IUPAC name of 3-(azepan-4-ylamino)benzoic acid (CID 103980877) is 3-(azepan-4-ylamino)benzoic acid.
What is the SMILES notation for 3-(azepan-4-ylamino)benzoic acid?
The canonical SMILES for 3-(azepan-4-ylamino)benzoic acid is O=C(O)c1cccc(NC2CCCNCC2)c1.
What is the InChIKey of 3-(azepan-4-ylamino)benzoic acid?
The InChIKey is NUSBJGKAZGMEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c16-13(17)10-3-1-4-12(9-10)15-11-5-2-7-14-8-6-11/h1,3-4,9,11,14-15H,2,5-8H2,(H,16,17).
What are the key properties of 3-(azepan-4-ylamino)benzoic acid?
3-(azepan-4-ylamino)benzoic acid has a molecular weight of 234.30 g/mol, XLogP of 1.94, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-4-ylamino)benzoic acid is sourced from PubChem (CID 103980877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).