N-(propan-2-yl)-3-[(1r,4r)-4-(aminomethyl)cyclohexyl]-1-benzothiophene-2-carboxamide hydrochloride

• ChemBase ID: 62272
• Molecular Formular: C19H27ClN2OS
• Molecular Mass: 366.94848
• Monoisotopic Mass: 366.15326217
• SMILES: c1(sc2c(c1[C@@H]1CC[C@H](CC1)CN)cccc2)C(=O)NC(C)C.Cl
• Canonical SMILES: NC[C@@H]1CC[C@H](CC1)c1c(sc2c1cccc2)C(=O)NC(C)C.Cl
• InChI: InChI=1S/C19H26N2OS.ClH/c1-12(2)21-19(22)18-17(14-9-7-13(11-20)8-10-14)15-5-3-4-6-16(15)23-18;/h3-6,12-14H,7-11,20H2,1-2H3,(H,21,22);1H/t13-,14-
• InChIKey: JJGUKILYJYDZTQ-SKKCDYJJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-3-[(1r,4r)-4-(aminomethyl)cyclohexyl]-1-benzothiophene-2-carboxamide hydrochloride
• IUPAC Traditional name: N-isopropyl-3-[(1r,4r)-4-(aminomethyl)cyclohexyl]-1-benzothiophene-2-carboxamide hydrochloride
• Synonyms: 3-(4-Aminomethyl-cyclohexyl)-benzo[b]thiophene-2-carboxylic acid isopropylamide hydrochloride

Database IDs

• MDL Number: MFCD21605883
• PubChem SID: 162028011
• PubChem CID: 71298632

CALCULATED PROPERTIES

• Acid pKa: 15.073723
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.74152184
• LogD (pH = 7.4): 1.1524435
• Log P: 3.765811
• Molar Refractivity: 96.5741 cm^3
• Polarizability: 38.48992 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false