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

• ChemBase ID: 92865
• Molecular Formular: C12H13NS
• Molecular Mass: 203.30332
• Monoisotopic Mass: 203.07687042
• SMILES: s1cc(c2cccc(c2)CNC)cc1
• Canonical SMILES: CNCc1cccc(c1)c1ccsc1
• InChI: InChI=1S/C12H13NS/c1-13-8-10-3-2-4-11(7-10)12-5-6-14-9-12/h2-7,9,13H,8H2,1H3
• InChIKey: SNXSVYZFYWVLHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 884507-27-1
• MDL Number: MFCD08435893
• PubChem SID: 162079563
• PubChem CID: 18525825

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.24372786
• LogD (pH = 7.4): 0.643486
• Log P: 2.959262
• Molar Refractivity: 61.548 cm^3
• Polarizability: 25.21234 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: 95%