(butan-2-yl)(thiophen-3-ylmethyl)amine

• ChemBase ID: 312652
• Molecular Formular: C9H15NS
• Molecular Mass: 169.2871
• Monoisotopic Mass: 169.09252049
• SMILES: c1(cscc1)CNC(CC)C
• Canonical SMILES: CCC(NCc1cscc1)C
• InChI: InChI=1S/C9H15NS/c1-3-8(2)10-6-9-4-5-11-7-9/h4-5,7-8,10H,3,6H2,1-2H3
• InChIKey: PGSGIQWHDMIDHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butan-2-yl)(thiophen-3-ylmethyl)amine
• IUPAC Traditional name: sec-butyl(thiophen-3-ylmethyl)amine
• Synonyms: N-(3-thienylmethyl)-2-butanamine

Database IDs

• CAS Number: 892592-86-8
• MDL Number: MFCD07411606

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5813711
• LogD (pH = 7.4): 0.41477835
• Log P: 2.6079419
• Molar Refractivity: 50.1032 cm^3
• Polarizability: 19.711489 Å^3
• Polar Surface Area: 12.03 Å^2