3-{[(5-methylthiophen-2-yl)methyl]amino}propan-1-ol

• ChemBase ID: 312635
• Molecular Formular: C9H15NOS
• Molecular Mass: 185.2865
• Monoisotopic Mass: 185.08743511
• SMILES: s1c(ccc1C)CNCCCO
• Canonical SMILES: Cc1ccc(s1)CNCCCO
• InChI: InChI=1S/C9H15NOS/c1-8-3-4-9(12-8)7-10-5-2-6-11/h3-4,10-11H,2,5-7H2,1H3
• InChIKey: XFBBFALTKHOXOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(5-methylthiophen-2-yl)methyl]amino}propan-1-ol
• IUPAC Traditional name: 3-{[(5-methylthiophen-2-yl)methyl]amino}propan-1-ol
• Synonyms: 3-{[(5-methyl-2-thienyl)methyl]amino}-1-propanol

Database IDs

• CAS Number: 90765-35-8
• MDL Number: MFCD04569093

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6285322
• LogD (pH = 7.4): -0.2504031
• Log P: 1.4601946
• Molar Refractivity: 52.4099 cm^3
• Polarizability: 20.249197 Å^3
• Polar Surface Area: 32.26 Å^2