N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2,3-dihydro-1H-inden-2-amine

• ChemBase ID: 522051
• Molecular Formular: C20H21N3
• Molecular Mass: 303.40084
• Monoisotopic Mass: 303.17354769
• SMILES: n1(cncc1)CC(NC1Cc2c(C1)cccc2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(Cn1cncc1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H21N3/c1-2-6-16(7-3-1)20(14-23-11-10-21-15-23)22-19-12-17-8-4-5-9-18(17)13-19/h1-11,15,19-20,22H,12-14H2
• InChIKey: RRHHJSQQAQCHBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2,3-dihydro-1H-inden-2-amine
• IUPAC Traditional name: N-[2-(imidazol-1-yl)-1-phenylethyl]-2,3-dihydro-1H-inden-2-amine
• Synonyms: 2,3-dihydro-1H-inden-2-yl[2-(1H-imidazol-1-yl)-1-phenylethyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.014240897
• LogD (pH = 7.4): 1.5983031
• Log P: 3.6110785
• Molar Refractivity: 93.2641 cm^3
• Polarizability: 36.146126 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: 3.2
• LOG S: -3.14
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 5