[4-(thiophen-2-yl)phenyl]methanamine

• ChemBase ID: 4910
• Molecular Formular: C11H11NS
• Molecular Mass: 189.27674
• Monoisotopic Mass: 189.06122036
• SMILES: c1(ccc(cc1)CN)c1cccs1
• Canonical SMILES: NCc1ccc(cc1)c1cccs1
• InChI: InChI=1S/C11H11NS/c12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h1-7H,8,12H2
• InChIKey: YKNLMMDEWQZCLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(thiophen-2-yl)phenyl]methanamine
• IUPAC Traditional name: [4-(thiophen-2-yl)phenyl]methanamine
• Synonyms: 1-(4-thiophen-2-ylphenyl)methanamine; 4-(Thien-2-yl)benzylamine; 4-(2-thienyl)benzylamine

Database IDs

• CAS Number: 203436-48-0
• MDL Number: MFCD02682030
• PubChem SID: 99443730; 160968342
• PubChem CID: 2776332

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.4593901
• LogD (pH = 7.4): 0.5186569
• Log P: 2.5233877
• Molar Refractivity: 56.5575 cm^3
• Polarizability: 23.37143 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.53
• LOG S: -3.33
• Solubility (Water): 8.82e-02 g/l

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%

DETAILS

DrugBank - DB07259

Drug information: experimental