[(2-chloro-5,7-dimethylquinolin-3-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 62467
• Molecular Formular: C18H18ClN3
• Molecular Mass: 311.80862
• Monoisotopic Mass: 311.11892527
• SMILES: n1c2c(cc(c1Cl)CNCc1cnccc1)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)nc(c(c2)CNCc1cccnc1)Cl
• InChI: InChI=1S/C18H18ClN3/c1-12-6-13(2)16-8-15(18(19)22-17(16)7-12)11-21-10-14-4-3-5-20-9-14/h3-9,21H,10-11H2,1-2H3
• InChIKey: JWPPQNXEZABRPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chloro-5,7-dimethylquinolin-3-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(2-chloro-5,7-dimethylquinolin-3-yl)methyl](pyridin-3-ylmethyl)amine
• Synonyms: (2-Chloro-5,7-dimethyl-quinolin-3-ylmethyl)-pyridin-3-ylmethyl-amine

Database IDs

• MDL Number: MFCD08898926
• PubChem SID: 162028206
• PubChem CID: 18524287

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7877156
• LogD (pH = 7.4): 3.5001285
• Log P: 4.047115
• Molar Refractivity: 91.6315 cm^3
• Polarizability: 36.335114 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false