4-methyl-N-(thiophen-2-ylmethyl)aniline

• ChemBase ID: 255590
• Molecular Formular: C12H13NS
• Molecular Mass: 203.30332
• Monoisotopic Mass: 203.07687042
• SMILES: s1c(ccc1)CNc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NCc1cccs1
• InChI: InChI=1S/C12H13NS/c1-10-4-6-11(7-5-10)13-9-12-3-2-8-14-12/h2-8,13H,9H2,1H3
• InChIKey: PDNXNLGGICRAGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-(thiophen-2-ylmethyl)aniline
• IUPAC Traditional name: 4-methyl-N-(thiophen-2-ylmethyl)aniline
• Synonyms: 4-methyl-N-(thiophen-2-ylmethyl)aniline

Database IDs

• MDL Number: MFCD08690688
• PubChem SID: 164311500
• PubChem CID: 914053

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5827594
• LogD (pH = 7.4): 3.59662
• Log P: 3.5967999
• Molar Refractivity: 62.7955 cm^3
• Polarizability: 23.32547 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.234

Product Information

• Purity: 95%