{4-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]cyclohexyl}methanamine hydrochloride

• ChemBase ID: 62942
• Molecular Formular: C20H27ClN2O2S
• Molecular Mass: 394.95858
• Monoisotopic Mass: 394.14817679
• SMILES: c1(sc2c(c1C1CCC(CC1)CN)cccc2)C(=O)N1CCOCC1.Cl
• Canonical SMILES: NCC1CCC(CC1)c1c(sc2c1cccc2)C(=O)N1CCOCC1.Cl
• InChI: InChI=1S/C20H26N2O2S.ClH/c21-13-14-5-7-15(8-6-14)18-16-3-1-2-4-17(16)25-19(18)20(23)22-9-11-24-12-10-22;/h1-4,14-15H,5-13,21H2;1H
• InChIKey: GYFPPCXPKQILGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]cyclohexyl}methanamine hydrochloride
• IUPAC Traditional name: {4-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]cyclohexyl}methanamine hydrochloride
• Synonyms: [3-(4-Aminomethyl-cyclohexyl)-benzo[b]thiophen-2-yl]-morpholin-4-yl-methanone hydrochloride

Database IDs

• MDL Number: MFCD21606193
• PubChem SID: 162028681
• PubChem CID: 71298915

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.026685541
• LogD (pH = 7.4): 0.38423565
• Log P: 2.9976037
• Molar Refractivity: 101.3779 cm^3
• Polarizability: 40.278408 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false