(1-benzothiophen-3-ylmethyl)(methyl)amine hydrochloride

• ChemBase ID: 258265
• Molecular Formular: C10H12ClNS
• Molecular Mass: 213.72698
• Monoisotopic Mass: 213.03789807
• SMILES: c1(csc2c1cccc2)CNC.Cl
• Canonical SMILES: CNCc1csc2c1cccc2.Cl
• InChI: InChI=1S/C10H11NS.ClH/c1-11-6-8-7-12-10-5-3-2-4-9(8)10;/h2-5,7,11H,6H2,1H3;1H
• InChIKey: IDKBMPSWYYVZDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzothiophen-3-ylmethyl)(methyl)amine hydrochloride
• IUPAC Traditional name: (1-benzothiophen-3-ylmethyl)(methyl)amine hydrochloride
• Synonyms: N-(1-benzothien-3-ylmethyl)-N-methylamine hydrochloride

Database IDs

• MDL Number: MFCD11783830
• PubChem SID: 164314175
• PubChem CID: 42928051

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7847161
• LogD (pH = 7.4): 0.18990575
• Log P: 2.4076195
• Molar Refractivity: 52.6461 cm^3
• Polarizability: 21.759886 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 2.54

Product Information

• Purity: 95%