2,5-dichloro-N-(2-phenylethyl)aniline

• ChemBase ID: 29200
• Molecular Formular: C14H13Cl2N
• Molecular Mass: 266.16572
• Monoisotopic Mass: 265.04250478
• SMILES: c1(cc(ccc1Cl)Cl)NCCc1ccccc1
• Canonical SMILES: Clc1ccc(c(c1)NCCc1ccccc1)Cl
• InChI: InChI=1S/C14H13Cl2N/c15-12-6-7-13(16)14(10-12)17-9-8-11-4-2-1-3-5-11/h1-7,10,17H,8-9H2
• InChIKey: XVOFCGFSDNYHGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-N-(2-phenylethyl)aniline
• IUPAC Traditional name: 2,5-dichloro-N-(2-phenylethyl)aniline
• Synonyms: 2,5-Dichloro-N-phenethylaniline

Database IDs

• MDL Number: MFCD10687819
• PubChem SID: 160992507
• PubChem CID: 18778636

CALCULATED PROPERTIES

• Acid pKa: 18.971222
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.6652045
• LogD (pH = 7.4): 4.667222
• Log P: 4.667248
• Molar Refractivity: 75.229 cm^3
• Polarizability: 28.394262 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false