N,N,7-trimethyl-3-{[(2-phenylethyl)amino]methyl}quinolin-2-amine

• ChemBase ID: 839200
• Molecular Formular: C21H25N3
• Molecular Mass: 319.4433
• Monoisotopic Mass: 319.20484782
• SMILES: n1c(c(cc2c1cc(cc2)C)CNCCc1ccccc1)N(C)C
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CNCCc1ccccc1)N(C)C
• InChI: InChI=1S/C21H25N3/c1-16-9-10-18-14-19(21(24(2)3)23-20(18)13-16)15-22-12-11-17-7-5-4-6-8-17/h4-10,13-14,22H,11-12,15H2,1-3H3
• InChIKey: AZRDMBNHHROICX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,7-trimethyl-3-{[(2-phenylethyl)amino]methyl}quinolin-2-amine
• IUPAC Traditional name: N,N,7-trimethyl-3-{[(2-phenylethyl)amino]methyl}quinolin-2-amine
• Synonyms: N,N,7-trimethyl-3-{[(2-phenylethyl)amino]methyl}-2-quinolinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7470863
• LogD (pH = 7.4): 3.0113006
• Log P: 4.9183064
• Molar Refractivity: 102.3782 cm^3
• Polarizability: 40.227978 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 5.1
• LOG S: -5.05
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 5