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

• ChemBase ID: 15168
• Molecular Formular: C11H17NO3
• Molecular Mass: 211.25758
• Monoisotopic Mass: 211.12084341
• SMILES: c1(ccccc1OC)NCC(COC)O
• Canonical SMILES: COCC(CNc1ccccc1OC)O
• InChI: InChI=1S/C11H17NO3/c1-14-8-9(13)7-12-10-5-3-4-6-11(10)15-2/h3-6,9,12-13H,7-8H2,1-2H3
• InChIKey: JKJOHPWKFVWNEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06010243
• PubChem SID: 160978475
• PubChem CID: 3151925

CALCULATED PROPERTIES

• Acid pKa: 14.093965
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5727773
• LogD (pH = 7.4): 0.6105387
• Log P: 0.6110422
• Molar Refractivity: 59.721 cm^3
• Polarizability: 22.671417 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false