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

• ChemBase ID: 4848
• Molecular Formular: C12H13NS
• Molecular Mass: 203.30332
• Monoisotopic Mass: 203.07687042
• SMILES: CNCc1ccccc1c1cccs1
• Canonical SMILES: CNCc1ccccc1c1cccs1
• InChI: InChI=1S/C12H13NS/c1-13-9-10-5-2-3-6-11(10)12-7-4-8-14-12/h2-8,13H,9H2,1H3
• InChIKey: MRKJJEJYTBOUTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 852180-66-6
• MDL Number: MFCD07368538
• PubChem SID: 160968280; 99443667
• PubChem CID: 7060565

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.2582939
• LogD (pH = 7.4): 0.50826144
• Log P: 2.9559681
• Molar Refractivity: 61.3321 cm^3
• Polarizability: 25.219946 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.0
• LOG S: -3.8
• Solubility (Water): 3.22e-02 g/l

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%

DETAILS

DrugBank - DB07196

Drug information: experimental