N-[(2,4-dichlorophenyl)methyl]naphthalen-1-amine

• ChemBase ID: 28841
• Molecular Formular: C17H13Cl2N
• Molecular Mass: 302.19782
• Monoisotopic Mass: 301.04250478
• SMILES: c1(c(CNc2c3c(ccc2)cccc3)ccc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)CNc1cccc2c1cccc2
• InChI: InChI=1S/C17H13Cl2N/c18-14-9-8-13(16(19)10-14)11-20-17-7-3-5-12-4-1-2-6-15(12)17/h1-10,20H,11H2
• InChIKey: VVZQXDNJTYFSQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dichlorophenyl)methyl]naphthalen-1-amine
• IUPAC Traditional name: N-[(2,4-dichlorophenyl)methyl]naphthalen-1-amine
• Synonyms: N-(2,4-Dichlorobenzyl)-1-naphthalenamine

Database IDs

• MDL Number: MFCD03210783
• PubChem SID: 160992148
• PubChem CID: 28308005

CALCULATED PROPERTIES

• Acid pKa: 19.89416
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.364702
• LogD (pH = 7.4): 5.3680205
• Log P: 5.368063
• Molar Refractivity: 86.9242 cm^3
• Polarizability: 34.155613 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false