[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl](propan-2-yl)amine

• ChemBase ID: 123942
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: n1c([nH]c2c1ccc(c2)OC)CNC(C)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNC(C)C
• InChI: InChI=1S/C12H17N3O/c1-8(2)13-7-12-14-10-5-4-9(16-3)6-11(10)15-12/h4-6,8,13H,7H2,1-3H3,(H,14,15)
• InChIKey: RCAPSCUYQSDJHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl](propan-2-yl)amine
• IUPAC Traditional name: isopropyl[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]amine
• Synonyms: N-((6-methoxy-1H-benzo[d]imidazol-2-yl)methyl)propan-2-amine

Database IDs

• PubChem SID: 162218295
• PubChem CID: 30030042

CALCULATED PROPERTIES

• Acid pKa: 11.426214
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.242431
• LogD (pH = 7.4): 0.44915694
• Log P: 1.506731
• Molar Refractivity: 63.1741 cm^3
• Polarizability: 26.075464 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true