N-{2-[4-(butan-2-ylsulfanyl)-2,5-dimethoxyphenyl]ethyl}hydroxylamine

• ChemBase ID: 127723
• Molecular Formular: C14H23NO3S
• Molecular Mass: 285.40232
• Monoisotopic Mass: 285.1398646
• SMILES: CC(CC)Sc1cc(OC)c(cc1OC)CCNO
• Canonical SMILES: ONCCc1cc(OC)c(cc1OC)SC(CC)C
• InChI: InChI=1S/C14H23NO3S/c1-5-10(2)19-14-9-12(17-3)11(6-7-15-16)8-13(14)18-4/h8-10,15-16H,5-7H2,1-4H3
• InChIKey: BUKIXGXYEUJJHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(butan-2-ylsulfanyl)-2,5-dimethoxyphenyl]ethyl}hydroxylamine
• IUPAC Traditional name: N-{2-[2,5-dimethoxy-4-(sec-butylsulfanyl)phenyl]ethyl}hydroxylamine
• Synonyms: 2-[4-(Isobutylthio)-2,5-dimethoxyphenyl]ethanaminol; HOT-17

Database IDs

• CAS Number: 207740-40-7
• PubChem SID: 162222041
• PubChem CID: 44350007
• CHEMBL: 127509
• Chemspider ID: 21106319
• Wikipedia Title: HOT-17

CALCULATED PROPERTIES

• Acid pKa: 16.105034
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.861515
• LogD (pH = 7.4): 2.8970654
• Log P: 2.897538
• Molar Refractivity: 91.0189 cm^3
• Polarizability: 31.52853 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true