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

• ChemBase ID: 62198
• Molecular Formular: C18H24ClN3O
• Molecular Mass: 333.85566
• Monoisotopic Mass: 333.16079008
• SMILES: c1(cc(nc2c1cccc2)[C@@H]1CC[C@H](CC1)CN)C(=O)NC.Cl
• Canonical SMILES: NC[C@@H]1CC[C@H](CC1)c1nc2ccccc2c(c1)C(=O)NC.Cl
• InChI: InChI=1S/C18H23N3O.ClH/c1-20-18(22)15-10-17(13-8-6-12(11-19)7-9-13)21-16-5-3-2-4-14(15)16;/h2-5,10,12-13H,6-9,11,19H2,1H3,(H,20,22);1H/t12-,13-
• InChIKey: DOZSUHDIGQYWHF-UBRLZZGHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16621955
• PubChem SID: 162027937
• PubChem CID: 71298582

CALCULATED PROPERTIES

• Acid pKa: 14.976223
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7544878
• LogD (pH = 7.4): -0.34188697
• Log P: 2.2715015
• Molar Refractivity: 87.8059 cm^3
• Polarizability: 35.262444 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false