3-[(thiophen-2-ylmethyl)amino]propanenitrile

• ChemBase ID: 82943
• Molecular Formular: C8H10N2S
• Molecular Mass: 166.2434
• Monoisotopic Mass: 166.05646933
• SMILES: N#CCCNCc1cccs1
• Canonical SMILES: N#CCCNCc1cccs1
• InChI: InChI=1S/C8H10N2S/c9-4-2-5-10-7-8-3-1-6-11-8/h1,3,6,10H,2,5,7H2
• InChIKey: PLMFMEXOLTWXRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(thiophen-2-ylmethyl)amino]propanenitrile
• IUPAC Traditional name: 3-[(thiophen-2-ylmethyl)amino]propanenitrile
• Synonyms: 3-[(2-Thienylmethyl)amino]propanenitrile

Database IDs

• MDL Number: MFCD01570532
• PubChem SID: 162070062
• PubChem CID: 2779341

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.27004105
• LogD (pH = 7.4): 1.0773561
• Log P: 1.2174209
• Molar Refractivity: 45.9592 cm^3
• Polarizability: 17.711803 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true