N-(2-hydroxy-3-methoxypropyl)aniline

• ChemBase ID: 11371
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: N(CC(O)COC)c1ccccc1
• Canonical SMILES: COCC(CNc1ccccc1)O
• InChI: InChI=1S/C10H15NO2/c1-13-8-10(12)7-11-9-5-3-2-4-6-9/h2-6,10-12H,7-8H2,1H3
• InChIKey: HOTSFPXUILMJMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxy-3-methoxypropyl)aniline
• IUPAC Traditional name: N-(2-hydroxy-3-methoxypropyl)aniline
• Synonyms: 1-Methoxy-3-phenylamino-propan-2-ol

Database IDs

• CAS Number: 24152-71-4
• MDL Number: MFCD02584986
• PubChem SID: 160974678
• PubChem CID: 3144953

CALCULATED PROPERTIES

• Acid pKa: 14.094088
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.75121003
• LogD (pH = 7.4): 0.7684886
• Log P: 0.7687135
• Molar Refractivity: 53.2578 cm^3
• Polarizability: 20.144674 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false