N-(2-hydroxy-3-methoxypropyl)-4-methylaniline

• ChemBase ID: 15167
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: c1(ccc(cc1)C)NCC(COC)O
• Canonical SMILES: COCC(CNc1ccc(cc1)C)O
• InChI: InChI=1S/C11H17NO2/c1-9-3-5-10(6-4-9)12-7-11(13)8-14-2/h3-6,11-13H,7-8H2,1-2H3
• InChIKey: VXWJYUZOLMIQAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxy-3-methoxypropyl)-4-methylaniline
• IUPAC Traditional name: N-(2-hydroxy-3-methoxypropyl)-4-methylaniline
• Synonyms: 1-Methoxy-3-p-tolylamino-propan-2-ol

Database IDs

• MDL Number: MFCD06010242
• PubChem SID: 160978474
• PubChem CID: 3151924

CALCULATED PROPERTIES

• Acid pKa: 14.094088
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2362131
• LogD (pH = 7.4): 1.2815253
• Log P: 1.2821349
• Molar Refractivity: 58.299 cm^3
• Polarizability: 21.907988 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