methyl({[3-(thiophen-2-yl)phenyl]methyl})amine

• ChemBase ID: 92596
• Molecular Formular: C12H13NS
• Molecular Mass: 203.30332
• Monoisotopic Mass: 203.07687042
• SMILES: s1cccc1c1cccc(c1)CNC
• Canonical SMILES: CNCc1cccc(c1)c1cccs1
• InChI: InChI=1S/C12H13NS/c1-13-9-10-4-2-5-11(8-10)12-6-3-7-14-12/h2-8,13H,9H2,1H3
• InChIKey: BIULJOFRQMLCQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[3-(thiophen-2-yl)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[3-(thiophen-2-yl)phenyl]methyl})amine
• Synonyms: N-methyl-N-(3-thien-2-ylbenzyl)amine; N-Methyl-1-(3-thien-2-ylphenyl)methylamine; N-Methyl-3-(thien-2-yl)benzylamine 97%

Database IDs

• CAS Number: 859833-20-8
• MDL Number: MFCD08435869
• PubChem SID: 162079294
• PubChem CID: 18525772

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.24399544
• LogD (pH = 7.4): 0.67013866
• Log P: 2.9559681
• Molar Refractivity: 61.3321 cm^3
• Polarizability: 25.218695 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%