3-chloro-2-(naphthalen-1-ylmethoxy)aniline

• ChemBase ID: 19572
• Molecular Formular: C17H14ClNO
• Molecular Mass: 283.75216
• Monoisotopic Mass: 283.07639175
• SMILES: c1(OCc2c3c(ccc2)cccc3)c(N)cccc1Cl
• Canonical SMILES: Nc1cccc(c1OCc1cccc2c1cccc2)Cl
• InChI: InChI=1S/C17H14ClNO/c18-15-9-4-10-16(19)17(15)20-11-13-7-3-6-12-5-1-2-8-14(12)13/h1-10H,11,19H2
• InChIKey: OSQURHYMKYBGMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(naphthalen-1-ylmethoxy)aniline
• IUPAC Traditional name: 3-chloro-2-(naphthalen-1-ylmethoxy)aniline
• Synonyms: 3-Chloro-2-(1-naphthylmethoxy)aniline

Database IDs

• MDL Number: MFCD08687400
• PubChem SID: 160982879
• PubChem CID: 26189158

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2969403
• LogD (pH = 7.4): 4.3045454
• Log P: 4.304643
• Molar Refractivity: 83.0892 cm^3
• Polarizability: 33.00452 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