N-[(3,5-dichlorophenyl)methyl]-4-(2-methoxyethoxy)aniline

• ChemBase ID: 29395
• Molecular Formular: C16H17Cl2NO2
• Molecular Mass: 326.21768
• Monoisotopic Mass: 325.06363415
• SMILES: c1c(cc(cc1Cl)CNc1ccc(cc1)OCCOC)Cl
• Canonical SMILES: COCCOc1ccc(cc1)NCc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C16H17Cl2NO2/c1-20-6-7-21-16-4-2-15(3-5-16)19-11-12-8-13(17)10-14(18)9-12/h2-5,8-10,19H,6-7,11H2,1H3
• InChIKey: HKBCVGJQYGKLQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-dichlorophenyl)methyl]-4-(2-methoxyethoxy)aniline
• IUPAC Traditional name: N-[(3,5-dichlorophenyl)methyl]-4-(2-methoxyethoxy)aniline
• Synonyms: N-(3,5-Dichlorobenzyl)-4-(2-methoxyethoxy)aniline

Database IDs

• MDL Number: MFCD10687999
• PubChem SID: 160992702
• PubChem CID: 28308711

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0704794
• LogD (pH = 7.4): 4.17247
• Log P: 4.1739397
• Molar Refractivity: 87.9807 cm^3
• Polarizability: 33.53833 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false