1-(1H-imidazol-4-yl)-3-phenylpropan-2-amine dihydrochloride

• ChemBase ID: 243463
• Molecular Formular: C12H17Cl2N3
• Molecular Mass: 274.18948
• Monoisotopic Mass: 273.07995292
• SMILES: n1c(c[nH]c1)CC(Cc1ccccc1)N.Cl.Cl
• Canonical SMILES: NC(Cc1c[nH]cn1)Cc1ccccc1.Cl.Cl
• InChI: InChI=1S/C12H15N3.2ClH/c13-11(7-12-8-14-9-15-12)6-10-4-2-1-3-5-10;;/h1-5,8-9,11H,6-7,13H2,(H,14,15);2*1H
• InChIKey: DOKLZMIHZRWEGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-4-yl)-3-phenylpropan-2-amine dihydrochloride
• IUPAC Traditional name: 1-(1H-imidazol-4-yl)-3-phenylpropan-2-amine dihydrochloride
• Synonyms: 1-(1H-imidazol-4-yl)-3-phenylpropan-2-amine dihydrochloride

Database IDs

• MDL Number: MFCD22578675
• PubChem SID: 164299373
• PubChem CID: 71757258

CALCULATED PROPERTIES

• Acid pKa: 14.416225
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.270059
• LogD (pH = 7.4): -0.9321119
• Log P: 1.3719302
• Molar Refractivity: 60.7012 cm^3
• Polarizability: 23.650957 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.759

Product Information

• Purity: 95%