{4H,5H,6H-cyclopenta[b]thiophen-2-ylmethyl}(propan-2-yl)amine hydrochloride

• ChemBase ID: 263348
• Molecular Formular: C11H18ClNS
• Molecular Mass: 231.78532
• Monoisotopic Mass: 231.08484826
• SMILES: s1c2c(cc1CNC(C)C)CCC2.Cl
• Canonical SMILES: CC(NCc1sc2c(c1)CCC2)C.Cl
• InChI: InChI=1S/C11H17NS.ClH/c1-8(2)12-7-10-6-9-4-3-5-11(9)13-10;/h6,8,12H,3-5,7H2,1-2H3;1H
• InChIKey: XUGRKYBHTRXJRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4H,5H,6H-cyclopenta[b]thiophen-2-ylmethyl}(propan-2-yl)amine hydrochloride
• IUPAC Traditional name: {4H,5H,6H-cyclopenta[b]thiophen-2-ylmethyl}(isopropyl)amine hydrochloride
• Synonyms: {4H,5H,6H-cyclopenta[b]thiophen-2-ylmethyl}(propan-2-yl)amine hydrochloride

Database IDs

• MDL Number: MFCD13196050
• PubChem SID: 164319258
• PubChem CID: 45792308

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 0.1768122
• LogD (pH = 7.4): 1.2254281
• Log P: 3.357984
• Molar Refractivity: 58.1826 cm^3
• Polarizability: 22.502035 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.007

Product Information

• Purity: 95%