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

• ChemBase ID: 11353
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: c1(NCCCCO)ccc(cc1)C
• Canonical SMILES: OCCCCNc1ccc(cc1)C
• InChI: InChI=1S/C11H17NO/c1-10-4-6-11(7-5-10)12-8-2-3-9-13/h4-7,12-13H,2-3,8-9H2,1H3
• InChIKey: VYUAIDZWNMPHKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methylphenyl)amino]butan-1-ol
• IUPAC Traditional name: 4-[(4-methylphenyl)amino]butan-1-ol
• Synonyms: 4-p-Tolylamino-butan-1-ol

Database IDs

• CAS Number: 356086-86-7
• MDL Number: MFCD02603506
• PubChem SID: 160974660
• PubChem CID: 3144571

CALCULATED PROPERTIES

• Acid pKa: 15.972559
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5374218
• LogD (pH = 7.4): 1.8410102
• Log P: 1.8466657
• Molar Refractivity: 57.0953 cm^3
• Polarizability: 21.227098 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false