2,3-dichloro-N-[2-(naphthalen-1-yl)ethyl]aniline

• ChemBase ID: 29091
• Molecular Formular: C18H15Cl2N
• Molecular Mass: 316.2244
• Monoisotopic Mass: 315.05815485
• SMILES: c1(c(NCCc2c3c(ccc2)cccc3)cccc1Cl)Cl
• Canonical SMILES: Clc1c(NCCc2cccc3c2cccc3)cccc1Cl
• InChI: InChI=1S/C18H15Cl2N/c19-16-9-4-10-17(18(16)20)21-12-11-14-7-3-6-13-5-1-2-8-15(13)14/h1-10,21H,11-12H2
• InChIKey: OVGKIHJMDYUVSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-N-[2-(naphthalen-1-yl)ethyl]aniline
• IUPAC Traditional name: 2,3-dichloro-N-[2-(naphthalen-1-yl)ethyl]aniline
• Synonyms: 2,3-Dichloro-N-[2-(1-naphthyl)ethyl]aniline

Database IDs

• MDL Number: MFCD10687726
• PubChem SID: 160992398
• PubChem CID: 28308338

CALCULATED PROPERTIES

• Acid pKa: 19.214916
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.6538234
• LogD (pH = 7.4): 5.6566877
• Log P: 5.6567245
• Molar Refractivity: 91.6792 cm^3
• Polarizability: 35.956566 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false