1-benzyl-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 34817
• Molecular Formular: C14H13N3
• Molecular Mass: 223.27312
• Monoisotopic Mass: 223.11094743
• SMILES: c1(n(c2c(n1)cccc2)Cc1ccccc1)N
• Canonical SMILES: Nc1nc2c(n1Cc1ccccc1)cccc2
• InChI: InChI=1S/C14H13N3/c15-14-16-12-8-4-5-9-13(12)17(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H2,15,16)
• InChIKey: LXIDSOCBAAMGJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 1-benzyl-1,3-benzodiazol-2-amine
• Synonyms: 1-Benzyl-1H-benzimidazol-2-amine; 1-benzyl-1H-benzo[d]imidazol-2-amine

Database IDs

• CAS Number: 43182-10-1
• MDL Number: MFCD00142854
• PubChem SID: 160998124
• PubChem CID: 170742

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6753153
• LogD (pH = 7.4): 2.4947233
• Log P: 3.0629773
• Molar Refractivity: 68.6515 cm^3
• Polarizability: 27.20538 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false