4-[(4-ethoxyphenyl)amino]butan-1-ol

• ChemBase ID: 11355
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: c1(NCCCCO)ccc(cc1)OCC
• Canonical SMILES: OCCCCNc1ccc(cc1)OCC
• InChI: InChI=1S/C12H19NO2/c1-2-15-12-7-5-11(6-8-12)13-9-3-4-10-14/h5-8,13-14H,2-4,9-10H2,1H3
• InChIKey: XIJLICADXUMRDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-ethoxyphenyl)amino]butan-1-ol
• IUPAC Traditional name: 4-[(4-ethoxyphenyl)amino]butan-1-ol
• Synonyms: 4-(4-Ethoxy-phenylamino)-butan-1-ol

Database IDs

• CAS Number: 356539-16-7
• MDL Number: MFCD03110163
• PubChem SID: 160974662
• PubChem CID: 1787857

CALCULATED PROPERTIES

• Acid pKa: 15.972559
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8300932
• LogD (pH = 7.4): 1.5106086
• Log P: 1.532381
• Molar Refractivity: 63.2659 cm^3
• Polarizability: 23.810596 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false