4-[(4-chloronaphthalen-1-yl)oxy]-3-methylaniline

• ChemBase ID: 20400
• Molecular Formular: C17H14ClNO
• Molecular Mass: 283.75216
• Monoisotopic Mass: 283.07639175
• SMILES: c1(c2c(c(cc1)Cl)cccc2)Oc1c(cc(N)cc1)C
• Canonical SMILES: Nc1ccc(c(c1)C)Oc1ccc(c2c1cccc2)Cl
• InChI: InChI=1S/C17H14ClNO/c1-11-10-12(19)6-8-16(11)20-17-9-7-15(18)13-4-2-3-5-14(13)17/h2-10H,19H2,1H3
• InChIKey: HDCASPKBYIAQRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-chloronaphthalen-1-yl)oxy]-3-methylaniline
• IUPAC Traditional name: 4-[(4-chloronaphthalen-1-yl)oxy]-3-methylaniline
• Synonyms: 4-[(4-Chloro-1-naphthyl)oxy]-3-methylphenylamine

Database IDs

• MDL Number: MFCD08687413
• PubChem SID: 160983707
• PubChem CID: 13246008

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.71362
• LogD (pH = 7.4): 4.751051
• Log P: 4.7515497
• Molar Refractivity: 83.2954 cm^3
• Polarizability: 32.974194 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