N-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]cyclohexanamine

• ChemBase ID: 62449
• Molecular Formular: C18H23ClN2
• Molecular Mass: 302.84162
• Monoisotopic Mass: 302.15497643
• SMILES: n1c(c(cc2c1cc(c(c2)C)C)CNC1CCCCC1)Cl
• Canonical SMILES: Clc1nc2cc(C)c(cc2cc1CNC1CCCCC1)C
• InChI: InChI=1S/C18H23ClN2/c1-12-8-14-10-15(11-20-16-6-4-3-5-7-16)18(19)21-17(14)9-13(12)2/h8-10,16,20H,3-7,11H2,1-2H3
• InChIKey: CBPOPLYDISZFGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]cyclohexanamine
• IUPAC Traditional name: N-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]cyclohexanamine
• Synonyms: (2-Chloro-6,7-dimethyl-quinolin-3-ylmethyl)-cyclohexyl-amine

Database IDs

• MDL Number: MFCD08899068
• PubChem SID: 162028188
• PubChem CID: 18524379

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2441256
• LogD (pH = 7.4): 3.607027
• Log P: 5.3395844
• Molar Refractivity: 90.19 cm^3
• Polarizability: 36.12766 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false