4-(2,3-dimethylphenoxy)aniline

• ChemBase ID: 20129
• Molecular Formular: C14H15NO
• Molecular Mass: 213.275
• Monoisotopic Mass: 213.11536411
• SMILES: c1(c(c(ccc1)C)C)Oc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)Oc1cccc(c1C)C
• InChI: InChI=1S/C14H15NO/c1-10-4-3-5-14(11(10)2)16-13-8-6-12(15)7-9-13/h3-9H,15H2,1-2H3
• InChIKey: INUXBJVAWDBGIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dimethylphenoxy)aniline
• IUPAC Traditional name: 4-(2,3-dimethylphenoxy)aniline
• Synonyms: 4-(2,3-Dimethylphenoxy)aniline; [4-(2,3-dimethylphenoxy)phenyl]amine hydrochloride

Database IDs

• CAS Number: 155106-50-6
• MDL Number: MFCD00436758; MFCD00635239
• PubChem SID: 160983436
• PubChem CID: 7139200

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6362824
• LogD (pH = 7.4): 3.6709888
• Log P: 3.67145
• Molar Refractivity: 67.0816 cm^3
• Polarizability: 25.355581 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