4-[(3,4-dimethylphenyl)amino]butan-1-ol

• ChemBase ID: 14462
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: c1(cc(c(cc1)C)C)NCCCCO
• Canonical SMILES: OCCCCNc1ccc(c(c1)C)C
• InChI: InChI=1S/C12H19NO/c1-10-5-6-12(9-11(10)2)13-7-3-4-8-14/h5-6,9,13-14H,3-4,7-8H2,1-2H3
• InChIKey: NDWXIMPEMFEDEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,4-dimethylphenyl)amino]butan-1-ol
• IUPAC Traditional name: 4-[(3,4-dimethylphenyl)amino]butan-1-ol
• Synonyms: 4-(3,4-Dimethyl-phenylamino)-butan-1-ol

Database IDs

• MDL Number: MFCD02578882
• PubChem SID: 160977769
• PubChem CID: 1787855

CALCULATED PROPERTIES

• Acid pKa: 15.972559
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9961549
• LogD (pH = 7.4): 2.3529484
• Log P: 2.3600872
• Molar Refractivity: 62.1365 cm^3
• Polarizability: 22.99305 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