2-(azepan-1-ylmethyl)-1-methyl-1H-1,3-benzodiazol-5-amine

• ChemBase ID: 120778
• Molecular Formular: C15H22N4
• Molecular Mass: 258.36198
• Monoisotopic Mass: 258.18444672
• SMILES: c1(nc2c(n1C)ccc(c2)N)CN1CCCCCC1
• Canonical SMILES: Nc1ccc2c(c1)nc(n2C)CN1CCCCCC1
• InChI: InChI=1S/C15H22N4/c1-18-14-7-6-12(16)10-13(14)17-15(18)11-19-8-4-2-3-5-9-19/h6-7,10H,2-5,8-9,11,16H2,1H3
• InChIKey: DIIOZNQZSVADFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-ylmethyl)-1-methyl-1H-1,3-benzodiazol-5-amine
• IUPAC Traditional name: 2-(azepan-1-ylmethyl)-1-methyl-1,3-benzodiazol-5-amine
• Synonyms: 2-(azepan-1-ylmethyl)-1-methyl-1H-benzo[d]imidazol-5-amine

Database IDs

• PubChem SID: 162215131
• PubChem CID: 56723813

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6052003
• LogD (pH = 7.4): 1.1024672
• Log P: 1.9637522
• Molar Refractivity: 79.1783 cm^3
• Polarizability: 31.266825 Å^3
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true