2-{[(5-methylthiophen-2-yl)methyl]amino}butan-1-ol

• ChemBase ID: 312443
• Molecular Formular: C10H17NOS
• Molecular Mass: 199.31308
• Monoisotopic Mass: 199.10308517
• SMILES: s1c(ccc1C)CNC(CO)CC
• Canonical SMILES: CCC(NCc1ccc(s1)C)CO
• InChI: InChI=1S/C10H17NOS/c1-3-9(7-12)11-6-10-5-4-8(2)13-10/h4-5,9,11-12H,3,6-7H2,1-2H3
• InChIKey: ADXRTVOBINTIFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-methylthiophen-2-yl)methyl]amino}butan-1-ol
• IUPAC Traditional name: 2-{[(5-methylthiophen-2-yl)methyl]amino}butan-1-ol
• Synonyms: 2-{[(5-methyl-2-thienyl)methyl]amino}-1-butanol

Database IDs

• CAS Number: 869943-08-8
• MDL Number: MFCD04560750

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7459899
• LogD (pH = 7.4): 0.6395394
• Log P: 2.3393323
• Molar Refractivity: 56.4873 cm^3
• Polarizability: 22.089344 Å^3
• Polar Surface Area: 32.26 Å^2