1-[(3-methoxyphenyl)methyl]-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 269656
• Molecular Formular: C15H15N3O
• Molecular Mass: 253.2991
• Monoisotopic Mass: 253.12151212
• SMILES: c1(n(c2c(n1)cccc2)Cc1cc(OC)ccc1)N
• Canonical SMILES: COc1cccc(c1)Cn1c(N)nc2c1cccc2
• InChI: InChI=1S/C15H15N3O/c1-19-12-6-4-5-11(9-12)10-18-14-8-3-2-7-13(14)17-15(18)16/h2-9H,10H2,1H3,(H2,16,17)
• InChIKey: UGVHOGLCIXPIOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methoxyphenyl)methyl]-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 1-[(3-methoxyphenyl)methyl]-1,3-benzodiazol-2-amine
• Synonyms: 1-[(3-methoxyphenyl)methyl]-1H-1,3-benzodiazol-2-amine

Database IDs

• MDL Number: MFCD12862907
• PubChem SID: 164325566
• PubChem CID: 15034542

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5176451
• LogD (pH = 7.4): 2.33706
• Log P: 2.9053059
• Molar Refractivity: 75.1147 cm^3
• Polarizability: 29.680079 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 2.733

Product Information

• Purity: 95%