N-[(3,5-dichlorophenyl)methyl]-4-propoxyaniline

• ChemBase ID: 29315
• Molecular Formular: C16H17Cl2NO
• Molecular Mass: 310.21828
• Monoisotopic Mass: 309.06871953
• SMILES: c1c(cc(cc1Cl)CNc1ccc(cc1)OCCC)Cl
• Canonical SMILES: CCCOc1ccc(cc1)NCc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C16H17Cl2NO/c1-2-7-20-16-5-3-15(4-6-16)19-11-12-8-13(17)10-14(18)9-12/h3-6,8-10,19H,2,7,11H2,1H3
• InChIKey: QPPDLBSTRUUXET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687920
• PubChem SID: 160992622
• PubChem CID: 28308616

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9946084
• LogD (pH = 7.4): 5.0987415
• Log P: 5.1002455
• Molar Refractivity: 86.2098 cm^3
• Polarizability: 32.830658 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false