{4-[3-(2,4-dichlorophenoxy)propoxy]phenyl}methanamine

• ChemBase ID: 273480
• Molecular Formular: C16H17Cl2NO2
• Molecular Mass: 326.21768
• Monoisotopic Mass: 325.06363415
• SMILES: c1(cc(ccc1OCCCOc1ccc(cc1)CN)Cl)Cl
• Canonical SMILES: NCc1ccc(cc1)OCCCOc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C16H17Cl2NO2/c17-13-4-7-16(15(18)10-13)21-9-1-8-20-14-5-2-12(11-19)3-6-14/h2-7,10H,1,8-9,11,19H2
• InChIKey: LAITVIAZNQZWDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[3-(2,4-dichlorophenoxy)propoxy]phenyl}methanamine
• IUPAC Traditional name: {4-[3-(2,4-dichlorophenoxy)propoxy]phenyl}methanamine
• Synonyms: {4-[3-(2,4-dichlorophenoxy)propoxy]phenyl}methanamine

Database IDs

• MDL Number: MFCD13722835
• PubChem SID: 164329390
• PubChem CID: 43531173

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.86519414
• LogD (pH = 7.4): 1.8015859
• Log P: 3.8534417
• Molar Refractivity: 86.0218 cm^3
• Polarizability: 33.917408 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Hydrophobicity(logP): 4.538

Product Information

• Purity: 95%