1-(2-phenylethyl)-1H-1,3-benzodiazol-5-amine dihydrochloride

• ChemBase ID: 18718
• Molecular Formular: C15H17Cl2N3
• Molecular Mass: 310.22158
• Monoisotopic Mass: 309.07995292
• SMILES: n1c2c(n(c1)CCc1ccccc1)ccc(c2)N.Cl.Cl
• Canonical SMILES: Nc1ccc2c(c1)ncn2CCc1ccccc1.Cl.Cl
• InChI: InChI=1S/C15H15N3.2ClH/c16-13-6-7-15-14(10-13)17-11-18(15)9-8-12-4-2-1-3-5-12;;/h1-7,10-11H,8-9,16H2;2*1H
• InChIKey: OPNXPFVXRDLHJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenylethyl)-1H-1,3-benzodiazol-5-amine dihydrochloride
• IUPAC Traditional name: 1-(2-phenylethyl)-1,3-benzodiazol-5-amine dihydrochloride
• Synonyms: 1-Phenethyl-1H-benzoimidazol-5-ylamine dihydrochloride; 1-phenethyl-1H-benzo[d]imidazol-5-amine dihydrochloride

Database IDs

• MDL Number: MFCD08688457
• PubChem SID: 160982025
• PubChem CID: 16422554

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7943059
• LogD (pH = 7.4): 2.5099478
• Log P: 2.6673884
• Molar Refractivity: 73.9332 cm^3
• Polarizability: 28.970987 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: 2 HCl