3-[4-(aminomethyl)cyclohexyl]-N,N-dimethylthieno[2,3-b]pyridine-2-carboxamide hydrochloride

• ChemBase ID: 62344
• Molecular Formular: C17H24ClN3OS
• Molecular Mass: 353.90996
• Monoisotopic Mass: 353.13286108
• SMILES: c1(sc2c(c1C1CCC(CC1)CN)cccn2)C(=O)N(C)C.Cl
• Canonical SMILES: NCC1CCC(CC1)c1c(sc2c1cccn2)C(=O)N(C)C.Cl
• InChI: InChI=1S/C17H23N3OS.ClH/c1-20(2)17(21)15-14(12-7-5-11(10-18)6-8-12)13-4-3-9-19-16(13)22-15;/h3-4,9,11-12H,5-8,10,18H2,1-2H3;1H
• InChIKey: DAPOFVHEYSQWIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(aminomethyl)cyclohexyl]-N,N-dimethylthieno[2,3-b]pyridine-2-carboxamide hydrochloride
• IUPAC Traditional name: 3-[4-(aminomethyl)cyclohexyl]-N,N-dimethylthieno[2,3-b]pyridine-2-carboxamide hydrochloride
• Synonyms: 3-(4-Aminomethyl-cyclohexyl)-thieno[2,3-b]pyridine-2-carboxylic acid dimethylamide hydrochloride

Database IDs

• MDL Number: MFCD21605933
• PubChem SID: 162028083
• PubChem CID: 71298681

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6584302
• LogD (pH = 7.4): -0.24747472
• Log P: 2.3658938
• Molar Refractivity: 90.0991 cm^3
• Polarizability: 35.07164 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