[(2-chloro-6-methylquinolin-3-yl)methyl](thiophen-2-ylmethyl)amine

• ChemBase ID: 62497
• Molecular Formular: C16H15ClN2S
• Molecular Mass: 302.8217
• Monoisotopic Mass: 302.06444717
• SMILES: n1c(c(cc2c1ccc(c2)C)CNCc1sccc1)Cl
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)Cl)CNCc1cccs1
• InChI: InChI=1S/C16H15ClN2S/c1-11-4-5-15-12(7-11)8-13(16(17)19-15)9-18-10-14-3-2-6-20-14/h2-8,18H,9-10H2,1H3
• InChIKey: FDCJGGGIXJYIIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chloro-6-methylquinolin-3-yl)methyl](thiophen-2-ylmethyl)amine
• IUPAC Traditional name: [(2-chloro-6-methylquinolin-3-yl)methyl](thiophen-2-ylmethyl)amine
• Synonyms: (2-Chloro-6-methyl-quinolin-3-ylmethyl)-thiophen-2-ylmethyl-amine

Database IDs

• MDL Number: MFCD03750836
• PubChem SID: 162028236
• PubChem CID: 857444

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.36893
• LogD (pH = 7.4): 4.086587
• Log P: 4.664247
• Molar Refractivity: 85.6371 cm^3
• Polarizability: 34.094193 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