1-{[(1H-1,3-benzodiazol-2-yl)amino]methyl}naphthalen-2-ol

• ChemBase ID: 311623
• Molecular Formular: C18H15N3O
• Molecular Mass: 289.3312
• Monoisotopic Mass: 289.12151212
• SMILES: c1(nc2c([nH]1)cccc2)NCc1c2c(ccc1O)cccc2
• Canonical SMILES: Oc1ccc2c(c1CNc1nc3c([nH]1)cccc3)cccc2
• InChI: InChI=1S/C18H15N3O/c22-17-10-9-12-5-1-2-6-13(12)14(17)11-19-18-20-15-7-3-4-8-16(15)21-18/h1-10,22H,11H2,(H2,19,20,21)
• InChIKey: LESBHTSZBYJXQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(1H-1,3-benzodiazol-2-yl)amino]methyl}naphthalen-2-ol
• IUPAC Traditional name: 1-[(1H-1,3-benzodiazol-2-ylamino)methyl]naphthalen-2-ol
• Synonyms: 1-[(1H-benzimidazol-2-ylamino)methyl]-2-naphthol

Database IDs

• CAS Number: 330836-35-6
• MDL Number: MFCD02736003

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.6746097
• LogD (pH = 7.4): 3.691101
• Log P: 3.8269167
• Molar Refractivity: 87.6793 cm^3
• Polarizability: 35.430054 Å^3
• Polar Surface Area: 60.94 Å^2