[2-(4-chlorophenyl)ethyl](ethyl)amine

• ChemBase ID: 29239
• Molecular Formular: C10H14ClN
• Molecular Mass: 183.67786
• Monoisotopic Mass: 183.08147713
• SMILES: c1(Cl)ccc(cc1)CCNCC
• Canonical SMILES: CCNCCc1ccc(cc1)Cl
• InChI: InChI=1S/C10H14ClN/c1-2-12-8-7-9-3-5-10(11)6-4-9/h3-6,12H,2,7-8H2,1H3
• InChIKey: QUVTTYBFMDDFBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-chlorophenyl)ethyl](ethyl)amine
• IUPAC Traditional name: [2-(4-chlorophenyl)ethyl](ethyl)amine
• Synonyms: 2-(4-Chlorophenyl)-N-ethyl-1-ethanamine

Database IDs

• MDL Number: MFCD09907239
• PubChem SID: 160992546
• PubChem CID: 21548281

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.4447472
• LogD (pH = 7.4): 0.14194238
• Log P: 2.7811084
• Molar Refractivity: 53.6144 cm^3
• Polarizability: 21.005575 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