2-[(thiophen-3-ylmethyl)amino]butan-1-ol

• ChemBase ID: 312416
• Molecular Formular: C9H15NOS
• Molecular Mass: 185.2865
• Monoisotopic Mass: 185.08743511
• SMILES: c1(cscc1)CNC(CO)CC
• Canonical SMILES: CCC(NCc1cscc1)CO
• InChI: InChI=1S/C9H15NOS/c1-2-9(6-11)10-5-8-3-4-12-7-8/h3-4,7,9-11H,2,5-6H2,1H3
• InChIKey: DYSPYWBKPREQBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(thiophen-3-ylmethyl)amino]butan-1-ol
• IUPAC Traditional name: 2-[(thiophen-3-ylmethyl)amino]butan-1-ol
• Synonyms: 2-[(3-thienylmethyl)amino]-1-butanol

Database IDs

• CAS Number: 892592-63-1
• MDL Number: MFCD07411596

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.519802
• LogD (pH = 7.4): -0.12480673
• Log P: 1.561032
• Molar Refractivity: 51.6469 cm^3
• Polarizability: 20.326305 Å^3
• Polar Surface Area: 32.26 Å^2