(butan-2-yl)[(3-methylthiophen-2-yl)methyl]amine

• ChemBase ID: 312600
• Molecular Formular: C10H17NS
• Molecular Mass: 183.31368
• Monoisotopic Mass: 183.10817055
• SMILES: c1(c(ccs1)C)CNC(CC)C
• Canonical SMILES: CCC(NCc1sccc1C)C
• InChI: InChI=1S/C10H17NS/c1-4-9(3)11-7-10-8(2)5-6-12-10/h5-6,9,11H,4,7H2,1-3H3
• InChIKey: NUDFKGPGTCEWRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butan-2-yl)[(3-methylthiophen-2-yl)methyl]amine
• IUPAC Traditional name: [(3-methylthiophen-2-yl)methyl](sec-butyl)amine
• Synonyms: N-[(3-methyl-2-thienyl)methyl]-2-butanamine

Database IDs

• CAS Number: 869942-29-0
• MDL Number: MFCD04578645

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.05698818
• LogD (pH = 7.4): 0.99726564
• Log P: 3.2538028
• Molar Refractivity: 54.9285 cm^3
• Polarizability: 21.473232 Å^3
• Polar Surface Area: 12.03 Å^2