3-chloro-4-(naphthalen-1-ylmethoxy)aniline

• ChemBase ID: 20040
• Molecular Formular: C17H14ClNO
• Molecular Mass: 283.75216
• Monoisotopic Mass: 283.07639175
• SMILES: c1(cc(N)ccc1OCc1c2c(ccc1)cccc2)Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)OCc1cccc2c1cccc2
• InChI: InChI=1S/C17H14ClNO/c18-16-10-14(19)8-9-17(16)20-11-13-6-3-5-12-4-1-2-7-15(12)13/h1-10H,11,19H2
• InChIKey: MGXIUQGSCALWEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(naphthalen-1-ylmethoxy)aniline
• IUPAC Traditional name: 3-chloro-4-(naphthalen-1-ylmethoxy)aniline
• Synonyms: 3-Chloro-4-(1-naphthylmethoxy)aniline

Database IDs

• MDL Number: MFCD08687401
• PubChem SID: 160983347
• PubChem CID: 26189692

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.274213
• LogD (pH = 7.4): 4.3042464
• Log P: 4.304643
• Molar Refractivity: 83.0892 cm^3
• Polarizability: 33.002644 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false