methyl({[4-(thiophen-3-yl)phenyl]methyl})amine

• ChemBase ID: 101304
• Molecular Formular: C12H13NS
• Molecular Mass: 203.30332
• Monoisotopic Mass: 203.07687042
• SMILES: c1(c2ccc(cc2)CNC)cscc1
• Canonical SMILES: CNCc1ccc(cc1)c1ccsc1
• InChI: InChI=1S/C12H13NS/c1-13-8-10-2-4-11(5-3-10)12-6-7-14-9-12/h2-7,9,13H,8H2,1H3
• InChIKey: VBNZKCIOXSBOJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[4-(thiophen-3-yl)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[4-(thiophen-3-yl)phenyl]methyl})amine
• Synonyms: N-methyl-N-(4-thien-3-ylbenzyl)amine

Database IDs

• CAS Number: 869901-17-7
• MDL Number: MFCD08435896
• PubChem SID: 162087063
• PubChem CID: 18525831

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.22823085
• LogD (pH = 7.4): 0.78031033
• Log P: 2.959262
• Molar Refractivity: 61.548 cm^3
• Polarizability: 25.211994 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%