N,N-bis[(4-chlorophenyl)methyl]hydroxylamine

• ChemBase ID: 81024
• Molecular Formular: C14H13Cl2NO
• Molecular Mass: 282.16512
• Monoisotopic Mass: 281.0374194
• SMILES: N(Cc1ccc(cc1)Cl)(Cc1ccc(cc1)Cl)O
• Canonical SMILES: ON(Cc1ccc(cc1)Cl)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C14H13Cl2NO/c15-13-5-1-11(2-6-13)9-17(18)10-12-3-7-14(16)8-4-12/h1-8,18H,9-10H2
• InChIKey: LJISSWQMTWDSGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-bis[(4-chlorophenyl)methyl]hydroxylamine
• IUPAC Traditional name: N,N-bis[(4-chlorophenyl)methyl]hydroxylamine
• Synonyms: N,N-di(4-chlorobenzyl)hydroxylamine

Database IDs

• CAS Number: 40861-08-3
• MDL Number: MFCD00051610
• PubChem SID: 162068143
• PubChem CID: 521014

CALCULATED PROPERTIES

• Acid pKa: 15.558415
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0822587
• LogD (pH = 7.4): 4.082309
• Log P: 4.0823092
• Molar Refractivity: 75.2928 cm^3
• Polarizability: 29.468422 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true