N-{2-[2,5-dimethoxy-4-(propylsulfanyl)phenyl]ethyl}hydroxylamine

• ChemBase ID: 127725
• Molecular Formular: C13H21NO3S
• Molecular Mass: 271.37574
• Monoisotopic Mass: 271.12421454
• SMILES: COc1cc(SCCC)c(cc1CCNO)OC
• Canonical SMILES: ONCCc1cc(OC)c(cc1OC)SCCC
• InChI: InChI=1S/C13H21NO3S/c1-4-7-18-13-9-11(16-2)10(5-6-14-15)8-12(13)17-3/h8-9,14-15H,4-7H2,1-3H3
• InChIKey: ASTNLROMDNGJLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2,5-dimethoxy-4-(propylsulfanyl)phenyl]ethyl}hydroxylamine
• IUPAC Traditional name: hot-7
• Synonyms: 2-[4-(Propylthio)-2,5-dimethoxyphenyl]ethanaminol; HOT-7

Database IDs

• CAS Number: 207740-39-4
• PubChem SID: 162222043
• PubChem CID: 44350017
• CHEMBL: 127582
• Chemspider ID: 21106321
• Wikipedia Title: HOT-7

CALCULATED PROPERTIES

• Acid pKa: 16.105034
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5486557
• LogD (pH = 7.4): 2.5842676
• Log P: 2.584741
• Molar Refractivity: 86.5509 cm^3
• Polarizability: 29.687664 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true