N,N-dimethyl-2-[(1r,4r)-4-(aminomethyl)cyclohexyl]quinoline-4-carboxamide hydrochloride

• ChemBase ID: 62199
• Molecular Formular: C19H26ClN3O
• Molecular Mass: 347.88224
• Monoisotopic Mass: 347.17644015
• SMILES: c1(C(=O)N(C)C)cc(nc2c1cccc2)[C@@H]1CC[C@H](CC1)CN.Cl
• Canonical SMILES: NC[C@@H]1CC[C@H](CC1)c1nc2ccccc2c(c1)C(=O)N(C)C.Cl
• InChI: InChI=1S/C19H25N3O.ClH/c1-22(2)19(23)16-11-18(14-9-7-13(12-20)8-10-14)21-17-6-4-3-5-15(16)17;/h3-6,11,13-14H,7-10,12,20H2,1-2H3;1H/t13-,14-
• InChIKey: PXYCDSCYEHQGSV-SKKCDYJJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-[(1r,4r)-4-(aminomethyl)cyclohexyl]quinoline-4-carboxamide hydrochloride
• IUPAC Traditional name: N,N-dimethyl-2-[(1r,4r)-4-(aminomethyl)cyclohexyl]quinoline-4-carboxamide hydrochloride
• Synonyms: 2-(4-Aminomethyl-cyclohexyl)-quinoline-4-carboxylic acid dimethylamide hydrochloride

Database IDs

• MDL Number: MFCD16621956
• PubChem SID: 162027938
• PubChem CID: 71298583

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.53067786
• LogD (pH = 7.4): -0.11820982
• Log P: 2.4951777
• Molar Refractivity: 92.7026 cm^3
• Polarizability: 37.10845 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false