3-(1H-imidazol-1-yl)-1-phenylpropan-1-amine

• ChemBase ID: 799647
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: C(CCn1cncc1)(N)c1ccccc1
• Canonical SMILES: NC(c1ccccc1)CCn1cncc1
• InChI: InChI=1S/C12H15N3/c13-12(11-4-2-1-3-5-11)6-8-15-9-7-14-10-15/h1-5,7,9-10,12H,6,8,13H2
• InChIKey: PCQUTABEOMKBTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 93906-75-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4128432
• LogD (pH = 7.4): -1.1871632
• Log P: 1.1256679
• Molar Refractivity: 61.0075 cm^3
• Polarizability: 23.723488 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%