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

• ChemBase ID: 13317
• Molecular Formular: C9H16ClNOS
• Molecular Mass: 221.74744
• Monoisotopic Mass: 221.06411282
• SMILES: c1c(c(sc1)CNCCCO)C.Cl
• Canonical SMILES: OCCCNCc1sccc1C.Cl
• InChI: InChI=1S/C9H15NOS.ClH/c1-8-3-6-12-9(8)7-10-4-2-5-11;/h3,6,10-11H,2,4-5,7H2,1H3;1H
• InChIKey: CDAWTORUVZTJFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3-methylthiophen-2-yl)methyl]amino}propan-1-ol hydrochloride
• IUPAC Traditional name: 3-{[(3-methylthiophen-2-yl)methyl]amino}propan-1-ol hydrochloride
• Synonyms: 3-[(3-Methyl-thiophen-2-ylmethyl)-amino]-propan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD06801117
• PubChem SID: 160976624
• PubChem CID: 45074839

CALCULATED PROPERTIES

• Acid pKa: 15.933822
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7774756
• LogD (pH = 7.4): -0.4382122
• Log P: 1.3277551
• Molar Refractivity: 52.3948 cm^3
• Polarizability: 20.245697 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false