(4-methylphenyl)(thiophen-2-yl)methanamine

• ChemBase ID: 18254
• Molecular Formular: C12H13NS
• Molecular Mass: 203.30332
• Monoisotopic Mass: 203.07687042
• SMILES: c1(sccc1)C(c1ccc(cc1)C)N
• Canonical SMILES: Cc1ccc(cc1)C(c1cccs1)N
• InChI: InChI=1S/C12H13NS/c1-9-4-6-10(7-5-9)12(13)11-3-2-8-14-11/h2-8,12H,13H2,1H3
• InChIKey: CFTDRQBJPRGTHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methylphenyl)(thiophen-2-yl)methanamine
• IUPAC Traditional name: (4-methylphenyl)(thiophen-2-yl)methanamine
• Synonyms: C-Thiophen-2-yl-C-p-tolyl-methylamine; 1-(4-methylphenyl)-1-(2-thienyl)methanamine; (4-methylphenyl)(thien-2-yl)methylamine

Database IDs

• CAS Number: 852956-40-2
• MDL Number: MFCD06655743
• PubChem SID: 160981561
• PubChem CID: 4962318

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.5671118
• LogD (pH = 7.4): 2.1324584
• Log P: 3.3095572
• Molar Refractivity: 60.7453 cm^3
• Polarizability: 23.71778 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.587

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%