2-{[(3-methylthiophen-2-yl)methyl]amino}ethan-1-ol

• ChemBase ID: 312529
• Molecular Formular: C8H13NOS
• Molecular Mass: 171.25992
• Monoisotopic Mass: 171.07178504
• SMILES: c1(c(ccs1)C)CNCCO
• Canonical SMILES: OCCNCc1sccc1C
• InChI: InChI=1S/C8H13NOS/c1-7-2-5-11-8(7)6-9-3-4-10/h2,5,9-10H,3-4,6H2,1H3
• InChIKey: YVOGNJUGEMHXNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-methylthiophen-2-yl)methyl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[(3-methylthiophen-2-yl)methyl]amino}ethanol
• Synonyms: 2-{[(3-methyl-2-thienyl)methyl]amino}ethanol

Database IDs

• CAS Number: 869941-84-4
• MDL Number: MFCD04594770

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.74772
• LogD (pH = 7.4): -0.24377516
• Log P: 1.2677954
• Molar Refractivity: 47.5294 cm^3
• Polarizability: 18.40677 Å^3
• Polar Surface Area: 32.26 Å^2