(propan-2-yl)(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)amine hydrochloride

• ChemBase ID: 263408
• Molecular Formular: C12H20ClNS
• Molecular Mass: 245.8119
• Monoisotopic Mass: 245.10049833
• SMILES: s1c2c(cc1CNC(C)C)CCCC2.Cl
• Canonical SMILES: CC(NCc1cc2c(s1)CCCC2)C.Cl
• InChI: InChI=1S/C12H19NS.ClH/c1-9(2)13-8-11-7-10-5-3-4-6-12(10)14-11;/h7,9,13H,3-6,8H2,1-2H3;1H
• InChIKey: WNUSFNAEEDWMON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (propan-2-yl)(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)amine hydrochloride
• IUPAC Traditional name: isopropyl(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)amine hydrochloride
• Synonyms: propan-2-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)amine hydrochloride

Database IDs

• MDL Number: MFCD13196067
• PubChem SID: 164319318
• PubChem CID: 45792322

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6212597
• LogD (pH = 7.4): 1.6691469
• Log P: 3.8025527
• Molar Refractivity: 62.7836 cm^3
• Polarizability: 24.346169 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 3.566

Product Information

• Purity: 95%