tert-butyl[(3-methylthiophen-2-yl)methyl]amine

• ChemBase ID: 312534
• Molecular Formular: C10H17NS
• Molecular Mass: 183.31368
• Monoisotopic Mass: 183.10817055
• SMILES: c1(c(ccs1)C)CNC(C)(C)C
• Canonical SMILES: Cc1ccsc1CNC(C)(C)C
• InChI: InChI=1S/C10H17NS/c1-8-5-6-12-9(8)7-11-10(2,3)4/h5-6,11H,7H2,1-4H3
• InChIKey: PZYCTPKZPFXTFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 892581-28-1
• MDL Number: MFCD07409505

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.17698452
• LogD (pH = 7.4): 0.8224145
• Log P: 3.011857
• Molar Refractivity: 55.0427 cm^3
• Polarizability: 21.473232 Å^3
• Polar Surface Area: 12.03 Å^2