8-[(hydroxymethyl)amino]octan-1-ol

• ChemBase ID: 5529
• Molecular Formular: C9H21NO2
• Molecular Mass: 175.26854
• Monoisotopic Mass: 175.15722892
• SMILES: N(CO)CCCCCCCCO
• Canonical SMILES: OCCCCCCCCNCO
• InChI: InChI=1S/C9H21NO2/c11-8-6-4-2-1-3-5-7-10-9-12/h10-12H,1-9H2
• InChIKey: SJEVZMRZAJQYFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(hydroxymethyl)amino]octan-1-ol
• IUPAC Traditional name: 8-[(hydroxymethyl)amino]octan-1-ol
• Synonyms: 1-(HYDROXYMETHYLENEAMINO)-8-HYDROXY-OCTANE

Database IDs

• PubChem SID: 99444368; 160968957
• PubChem CID: 4634038

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.596222
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.279171
• LogD (pH = 7.4): -1.178149
• Log P: 0.8926155
• Molar Refractivity: 50.0015 cm^3
• Polarizability: 20.070639 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.96
• LOG S: -1.46
• Solubility (Water): 6.03e+00 g/l

DETAILS

DrugBank - DB07897

Drug information: experimental