3-(2-phenyl-1H-imidazol-1-yl)propan-1-amine dihydrochloride

• ChemBase ID: 15570
• Molecular Formular: C12H17Cl2N3
• Molecular Mass: 274.18948
• Monoisotopic Mass: 273.07995292
• SMILES: c1nc(n(c1)CCCN)c1ccccc1.Cl.Cl
• Canonical SMILES: NCCCn1ccnc1c1ccccc1.Cl.Cl
• InChI: InChI=1S/C12H15N3.2ClH/c13-7-4-9-15-10-8-14-12(15)11-5-2-1-3-6-11;;/h1-3,5-6,8,10H,4,7,9,13H2;2*1H
• InChIKey: AFTAITRPVMYQRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenyl-1H-imidazol-1-yl)propan-1-amine dihydrochloride
• IUPAC Traditional name: 3-(2-phenylimidazol-1-yl)propan-1-amine dihydrochloride
• Synonyms: [3-(2-Phenyl-1H-imidazol-1-yl)propyl]amine dihydrochloride

Database IDs

• CAS Number: 93668-45-2
• MDL Number: MFCD06801196
• PubChem SID: 160978877
• PubChem CID: 45074976

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2575521
• LogD (pH = 7.4): -1.3213533
• Log P: 1.3661981
• Molar Refractivity: 71.8263 cm^3
• Polarizability: 24.421486 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false