N-[(2-chloro-8-methylquinolin-3-yl)methyl]cyclohexanamine

• ChemBase ID: 62437
• Molecular Formular: C17H21ClN2
• Molecular Mass: 288.81504
• Monoisotopic Mass: 288.13932636
• SMILES: n1c(c(cc2c1c(ccc2)C)CNC1CCCCC1)Cl
• Canonical SMILES: Clc1nc2c(cc1CNC1CCCCC1)cccc2C
• InChI: InChI=1S/C17H21ClN2/c1-12-6-5-7-13-10-14(17(18)20-16(12)13)11-19-15-8-3-2-4-9-15/h5-7,10,15,19H,2-4,8-9,11H2,1H3
• InChIKey: QZAREIXBDJCHKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloro-8-methylquinolin-3-yl)methyl]cyclohexanamine
• IUPAC Traditional name: N-[(2-chloro-8-methylquinolin-3-yl)methyl]cyclohexanamine
• Synonyms: (2-Chloro-8-methyl-quinolin-3-ylmethyl)-cyclohexyl-amine

Database IDs

• MDL Number: MFCD03752672
• PubChem SID: 162028176
• PubChem CID: 857471

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7340049
• LogD (pH = 7.4): 3.104473
• Log P: 4.8261633
• Molar Refractivity: 85.1488 cm^3
• Polarizability: 34.364353 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false