3,5-dichloro-N-[(2-methoxyphenyl)methyl]aniline hydrochloride

• ChemBase ID: 259030
• Molecular Formular: C14H14Cl3NO
• Molecular Mass: 318.62606
• Monoisotopic Mass: 317.01409711
• SMILES: c1(CNc2cc(cc(c2)Cl)Cl)c(OC)cccc1.Cl
• Canonical SMILES: COc1ccccc1CNc1cc(Cl)cc(c1)Cl.Cl
• InChI: InChI=1S/C14H13Cl2NO.ClH/c1-18-14-5-3-2-4-10(14)9-17-13-7-11(15)6-12(16)8-13;/h2-8,17H,9H2,1H3;1H
• InChIKey: RTZCQYFPTVBRNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-N-[(2-methoxyphenyl)methyl]aniline hydrochloride
• IUPAC Traditional name: 3,5-dichloro-N-[(2-methoxyphenyl)methyl]aniline hydrochloride
• Synonyms: 3,5-dichloro-N-[(2-methoxyphenyl)methyl]aniline hydrochloride

Database IDs

• MDL Number: MFCD11857921
• PubChem SID: 164314940
• PubChem CID: 42917408

CALCULATED PROPERTIES

• Acid pKa: 19.316135
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.220026
• LogD (pH = 7.4): 4.220904
• Log P: 4.2209153
• Molar Refractivity: 76.9372 cm^3
• Polarizability: 29.155352 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 4.842

Product Information

• Purity: 95%