(2-phenylethyl)(thiophen-2-ylmethyl)amine hydrochloride

• ChemBase ID: 30441
• Molecular Formular: C13H16ClNS
• Molecular Mass: 253.79084
• Monoisotopic Mass: 253.0691982
• SMILES: s1c(ccc1)CNCCc1ccccc1.Cl
• Canonical SMILES: c1ccc(cc1)CCNCc1cccs1.Cl
• InChI: InChI=1S/C13H15NS.ClH/c1-2-5-12(6-3-1)8-9-14-11-13-7-4-10-15-13;/h1-7,10,14H,8-9,11H2;1H
• InChIKey: KSKRZSISPUDABW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-phenylethyl)(thiophen-2-ylmethyl)amine hydrochloride
• IUPAC Traditional name: (2-phenylethyl)(thiophen-2-ylmethyl)amine hydrochloride
• Synonyms: Phenethyl-thiophen-2-ylmethyl-amine hydrochloride

Database IDs

• MDL Number: MFCD11506451
• PubChem SID: 160993748
• PubChem CID: 24746854

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.29437196
• LogD (pH = 7.4): 1.4372436
• Log P: 3.4576104
• Molar Refractivity: 65.5635 cm^3
• Polarizability: 25.568417 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false