[N-hydroxy-N-(3-phenylpropyl)amino]methanol

• ChemBase ID: 6133
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: c1cc(ccc1)CCCN(O)CO
• Canonical SMILES: OCN(CCCc1ccccc1)O
• InChI: InChI=1S/C10H15NO2/c12-9-11(13)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,12-13H,4,7-9H2
• InChIKey: GELOPWXSYZDPJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [N-hydroxy-N-(3-phenylpropyl)amino]methanol
• IUPAC Traditional name: [N-hydroxy-N-(3-phenylpropyl)amino]methanol
• Synonyms: [HYDROXY(3-PHENYLPROPYL)AMINO]METHANOL

Database IDs

• PubChem SID: 160969558; 99444994
• PubChem CID: 5289329

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.447308
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3029736
• LogD (pH = 7.4): 1.3029753
• Log P: 1.3029757
• Molar Refractivity: 51.5284 cm^3
• Polarizability: 20.381039 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.88
• LOG S: -1.2
• Solubility (Water): 1.15e+01 g/l

DETAILS

DrugBank - DB08523

Drug information: experimental