[(8-chloroquinolin-2-yl)methyl](methyl)[2-(pyridin-2-yl)ethyl]amine

• ChemBase ID: 820841
• Molecular Formular: C18H18ClN3
• Molecular Mass: 311.80862
• Monoisotopic Mass: 311.11892527
• SMILES: n1c2c(Cl)cccc2ccc1CN(CCc1ncccc1)C
• Canonical SMILES: CN(Cc1ccc2c(n1)c(Cl)ccc2)CCc1ccccn1
• InChI: InChI=1S/C18H18ClN3/c1-22(12-10-15-6-2-3-11-20-15)13-16-9-8-14-5-4-7-17(19)18(14)21-16/h2-9,11H,10,12-13H2,1H3
• InChIKey: IBFNMTJBPSEPNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(8-chloroquinolin-2-yl)methyl](methyl)[2-(pyridin-2-yl)ethyl]amine
• IUPAC Traditional name: [(8-chloroquinolin-2-yl)methyl](methyl)[2-(pyridin-2-yl)ethyl]amine
• Synonyms: N-[(8-chloroquinolin-2-yl)methyl]-N-methyl-2-pyridin-2-ylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2423346
• LogD (pH = 7.4): 2.9922202
• Log P: 3.5830991
• Molar Refractivity: 89.4375 cm^3
• Polarizability: 36.378822 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.7
• LOG S: -1.47
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 5