3-amino-4-(azepan-1-yl)benzamide

• ChemBase ID: 120869
• Molecular Formular: C13H19N3O
• Molecular Mass: 233.30946
• Monoisotopic Mass: 233.15281224
• SMILES: c1(N2CCCCCC2)c(cc(C(=O)N)cc1)N
• Canonical SMILES: Nc1cc(ccc1N1CCCCCC1)C(=O)N
• InChI: InChI=1S/C13H19N3O/c14-11-9-10(13(15)17)5-6-12(11)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,14H2,(H2,15,17)
• InChIKey: KVWYUKYXYHXEAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(azepan-1-yl)benzamide
• IUPAC Traditional name: 3-amino-4-(azepan-1-yl)benzamide
• Synonyms: 3-amino-4-(azepan-1-yl)benzamide

Database IDs

• PubChem SID: 162215222
• PubChem CID: 20109519

CALCULATED PROPERTIES

• Acid pKa: 15.3913555
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3775314
• LogD (pH = 7.4): 1.3976759
• Log P: 1.3979388
• Molar Refractivity: 71.0084 cm^3
• Polarizability: 25.75812 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true