N-[(2-methylquinolin-4-yl)methyl]cyclopentanamine dihydrochloride

• ChemBase ID: 272452
• Molecular Formular: C16H22Cl2N2
• Molecular Mass: 313.26528
• Monoisotopic Mass: 312.11600407
• SMILES: n1c2c(c(cc1C)CNC1CCCC1)cccc2.Cl.Cl
• Canonical SMILES: Cc1cc(CNC2CCCC2)c2c(n1)cccc2.Cl.Cl
• InChI: InChI=1S/C16H20N2.2ClH/c1-12-10-13(11-17-14-6-2-3-7-14)15-8-4-5-9-16(15)18-12;;/h4-5,8-10,14,17H,2-3,6-7,11H2,1H3;2*1H
• InChIKey: NCWBMTFGEKKNGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methylquinolin-4-yl)methyl]cyclopentanamine dihydrochloride
• IUPAC Traditional name: N-[(2-methylquinolin-4-yl)methyl]cyclopentanamine dihydrochloride
• Synonyms: N-[(2-methylquinolin-4-yl)methyl]cyclopentanamine dihydrochloride

Database IDs

• MDL Number: MFCD18380690
• PubChem SID: 164328362
• PubChem CID: 54592663

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.052843213
• LogD (pH = 7.4): 0.52262956
• Log P: 3.1753213
• Molar Refractivity: 74.232 cm^3
• Polarizability: 30.670628 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.368

Product Information

• Purity: 95%