[2-(1H-imidazol-1-yl)-1-phenylethyl](propan-2-yl)amine

• ChemBase ID: 495073
• Molecular Formular: C14H19N3
• Molecular Mass: 229.32076
• Monoisotopic Mass: 229.15789762
• SMILES: n1(cncc1)CC(NC(C)C)c1ccccc1
• Canonical SMILES: CC(NC(c1ccccc1)Cn1cncc1)C
• InChI: InChI=1S/C14H19N3/c1-12(2)16-14(10-17-9-8-15-11-17)13-6-4-3-5-7-13/h3-9,11-12,14,16H,10H2,1-2H3
• InChIKey: PNNLWFIOAHUGBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-imidazol-1-yl)-1-phenylethyl](propan-2-yl)amine
• IUPAC Traditional name: [2-(imidazol-1-yl)-1-phenylethyl](isopropyl)amine
• Synonyms: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]propan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3097636
• LogD (pH = 7.4): 0.29534528
• Log P: 2.2716715
• Molar Refractivity: 70.0841 cm^3
• Polarizability: 27.415236 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.06
• LOG S: -1.62
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 5