(4-ethylphenyl)(thiophen-2-yl)methanamine hydrochloride

• ChemBase ID: 254893
• Molecular Formular: C13H16ClNS
• Molecular Mass: 253.79084
• Monoisotopic Mass: 253.0691982
• SMILES: c1(sccc1)C(c1ccc(cc1)CC)N.Cl
• Canonical SMILES: CCc1ccc(cc1)C(c1cccs1)N.Cl
• InChI: InChI=1S/C13H15NS.ClH/c1-2-10-5-7-11(8-6-10)13(14)12-4-3-9-15-12;/h3-9,13H,2,14H2,1H3;1H
• InChIKey: GGNNLSOTTUAQIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-ethylphenyl)(thiophen-2-yl)methanamine hydrochloride
• IUPAC Traditional name: (4-ethylphenyl)(thiophen-2-yl)methanamine hydrochloride
• Synonyms: (4-ethylphenyl)(thien-2-yl)methylamine hydrochloride

Database IDs

• MDL Number: MFCD09971364
• PubChem SID: 164310803
• PubChem CID: 24250751

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0136946
• LogD (pH = 7.4): 2.5808234
• Log P: 3.7541258
• Molar Refractivity: 65.3463 cm^3
• Polarizability: 25.562902 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.116

Product Information

• Purity: 95%