(1-benzothiophen-2-ylmethyl)(ethyl)amine hydrochloride

• ChemBase ID: 55657
• Molecular Formular: C11H14ClNS
• Molecular Mass: 227.75356
• Monoisotopic Mass: 227.05354813
• SMILES: s1c(cc2c1cccc2)CNCC.Cl
• Canonical SMILES: CCNCc1cc2c(s1)cccc2.Cl
• InChI: InChI=1S/C11H13NS.ClH/c1-2-12-8-10-7-9-5-3-4-6-11(9)13-10;/h3-7,12H,2,8H2,1H3;1H
• InChIKey: BVAQKXGQBZPSTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzothiophen-2-ylmethyl)(ethyl)amine hydrochloride
• IUPAC Traditional name: (1-benzothiophen-2-ylmethyl)(ethyl)amine hydrochloride
• Synonyms: N-(1-Benzothien-2-ylmethyl)ethanamine hydrochloride

Database IDs

• MDL Number: MFCD11053004
• PubChem SID: 162060420
• PubChem CID: 45156969

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.27975664
• LogD (pH = 7.4): 0.79520565
• Log P: 2.8968668
• Molar Refractivity: 57.1788 cm^3
• Polarizability: 23.609169 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false