benzyl[(2-chloro-8-methylquinolin-3-yl)methyl]amine

• ChemBase ID: 62436
• Molecular Formular: C18H17ClN2
• Molecular Mass: 296.79398
• Monoisotopic Mass: 296.10802623
• SMILES: n1c(c(cc2c1c(ccc2)C)CNCc1ccccc1)Cl
• Canonical SMILES: Clc1nc2c(cc1CNCc1ccccc1)cccc2C
• InChI: InChI=1S/C18H17ClN2/c1-13-6-5-9-15-10-16(18(19)21-17(13)15)12-20-11-14-7-3-2-4-8-14/h2-10,20H,11-12H2,1H3
• InChIKey: KSBROIBBHDEIFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[(2-chloro-8-methylquinolin-3-yl)methyl]amine
• IUPAC Traditional name: benzyl[(2-chloro-8-methylquinolin-3-yl)methyl]amine
• Synonyms: Benzyl-(2-chloro-8-methyl-quinolin-3-ylmethyl)-amine

Database IDs

• MDL Number: MFCD03752671
• PubChem SID: 162028175
• PubChem CID: 857428

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1922305
• LogD (pH = 7.4): 3.92409
• Log P: 4.7513657
• Molar Refractivity: 88.7472 cm^3
• Polarizability: 35.50741 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false