methyl({[4-(thiophen-2-yl)phenyl]methyl})amine

• ChemBase ID: 76904
• Molecular Formular: C12H13NS
• Molecular Mass: 203.30332
• Monoisotopic Mass: 203.07687042
• SMILES: s1cccc1c1ccc(cc1)CNC
• Canonical SMILES: CNCc1ccc(cc1)c1cccs1
• InChI: InChI=1S/C12H13NS/c1-13-9-10-4-6-11(7-5-10)12-3-2-8-14-12/h2-8,13H,9H2,1H3
• InChIKey: DRDAOZOONYPMPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[4-(thiophen-2-yl)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[4-(thiophen-2-yl)phenyl]methyl})amine
• Synonyms: N-methyl-N-(4-thien-2-ylbenzyl)amine; N-Methyl-4-(thien-2-yl)benzylamine 97%

Database IDs

• CAS Number: 850375-04-1
• MDL Number: MFCD06797462
• PubChem SID: 162041803
• PubChem CID: 7127781

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.2262042
• LogD (pH = 7.4): 0.81635195
• Log P: 2.9559681
• Molar Refractivity: 61.3321 cm^3
• Polarizability: 25.218376 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%