(1-benzothiophen-2-ylmethyl)(propan-2-yl)amine hydrochloride

• ChemBase ID: 55658
• Molecular Formular: C12H16ClNS
• Molecular Mass: 241.78014
• Monoisotopic Mass: 241.0691982
• SMILES: s1c(cc2c1cccc2)CNC(C)C.Cl
• Canonical SMILES: CC(NCc1cc2c(s1)cccc2)C.Cl
• InChI: InChI=1S/C12H15NS.ClH/c1-9(2)13-8-11-7-10-5-3-4-6-12(10)14-11;/h3-7,9,13H,8H2,1-2H3;1H
• InChIKey: QJSJLRSHFQNOJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzothiophen-2-ylmethyl)(propan-2-yl)amine hydrochloride
• IUPAC Traditional name: (1-benzothiophen-2-ylmethyl)(isopropyl)amine hydrochloride
• Synonyms: N-(1-Benzothien-2-ylmethyl)propan-2-amine hydrochloride

Database IDs

• MDL Number: MFCD12403406
• PubChem SID: 162060421
• PubChem CID: 56686503

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.12587893
• LogD (pH = 7.4): 1.1339505
• Log P: 3.3134418
• Molar Refractivity: 61.5976 cm^3
• Polarizability: 25.45621 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