4-(3,4-dimethylphenoxy)aniline hydrochloride

• ChemBase ID: 20145
• Molecular Formular: C14H16ClNO
• Molecular Mass: 249.73594
• Monoisotopic Mass: 249.09204182
• SMILES: c1cc(Oc2ccc(N)cc2)cc(c1C)C.Cl
• Canonical SMILES: Nc1ccc(cc1)Oc1ccc(c(c1)C)C.Cl
• InChI: InChI=1S/C14H15NO.ClH/c1-10-3-6-14(9-11(10)2)16-13-7-4-12(15)5-8-13;/h3-9H,15H2,1-2H3;1H
• InChIKey: CFCRWDNGMYLTHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dimethylphenoxy)aniline hydrochloride
• IUPAC Traditional name: 4-(3,4-dimethylphenoxy)aniline hydrochloride
• Synonyms: 4-(3,4-Dimethylphenoxy)aniline hydrochloride

Database IDs

• MDL Number: MFCD09879182
• PubChem SID: 160983452
• PubChem CID: 45075264

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6412728
• LogD (pH = 7.4): 3.6710565
• Log P: 3.67145
• Molar Refractivity: 67.0816 cm^3
• Polarizability: 25.35405 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