N-(2-phenoxybutyl)naphthalen-1-amine

• ChemBase ID: 29319
• Molecular Formular: C20H21NO
• Molecular Mass: 291.38684
• Monoisotopic Mass: 291.1623143
• SMILES: N(c1c2c(ccc1)cccc2)CC(Oc1ccccc1)CC
• Canonical SMILES: CCC(Oc1ccccc1)CNc1cccc2c1cccc2
• InChI: InChI=1S/C20H21NO/c1-2-17(22-18-11-4-3-5-12-18)15-21-20-14-8-10-16-9-6-7-13-19(16)20/h3-14,17,21H,2,15H2,1H3
• InChIKey: LEWQXBHVZIDSAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenoxybutyl)naphthalen-1-amine
• IUPAC Traditional name: N-(2-phenoxybutyl)naphthalen-1-amine
• Synonyms: N-(2-Phenoxybutyl)-1-naphthalenamine

Database IDs

• MDL Number: MFCD10687924
• PubChem SID: 160992626
• PubChem CID: 46736265

CALCULATED PROPERTIES

• Acid pKa: 19.987625
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0112996
• LogD (pH = 7.4): 5.018554
• Log P: 5.0186477
• Molar Refractivity: 92.197 cm^3
• Polarizability: 36.7489 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false