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

• ChemBase ID: 246495
• Molecular Formular: C15H16ClN3
• Molecular Mass: 273.76064
• Monoisotopic Mass: 273.10327521
• SMILES: n1(c(nc2c1cccc2)N)Cc1c(C)cccc1.Cl
• Canonical SMILES: Cc1ccccc1Cn1c(N)nc2c1cccc2.Cl
• InChI: InChI=1S/C15H15N3.ClH/c1-11-6-2-3-7-12(11)10-18-14-9-5-4-8-13(14)17-15(18)16;/h2-9H,10H2,1H3,(H2,16,17);1H
• InChIKey: MDKURZZHOUQMPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164302405
• PubChem CID: 71758008

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.188744
• LogD (pH = 7.4): 3.008196
• Log P: 3.5763986
• Molar Refractivity: 73.6927 cm^3
• Polarizability: 28.970852 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.263

Product Information

• Purity: 95%