4-(2,4-dimethylphenoxy)aniline hydrochloride

• ChemBase ID: 20130
• Molecular Formular: C14H16ClNO
• Molecular Mass: 249.73594
• Monoisotopic Mass: 249.09204182
• SMILES: c1(Oc2ccc(N)cc2)c(C)cc(cc1)C.Cl
• Canonical SMILES: Nc1ccc(cc1)Oc1ccc(cc1C)C.Cl
• InChI: InChI=1S/C14H15NO.ClH/c1-10-3-8-14(11(2)9-10)16-13-6-4-12(15)5-7-13;/h3-9H,15H2,1-2H3;1H
• InChIKey: SSQWOBGRZBKRIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dimethylphenoxy)aniline hydrochloride
• IUPAC Traditional name: 4-(2,4-dimethylphenoxy)aniline hydrochloride
• Synonyms: 4-(2,4-Dimethylphenoxy)aniline hydrochloride

Database IDs

• MDL Number: MFCD09879179
• PubChem SID: 160983437
• PubChem CID: 45075261

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6410677
• LogD (pH = 7.4): 3.6710536
• Log P: 3.67145
• Molar Refractivity: 67.0816 cm^3
• Polarizability: 25.355093 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false