{2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl}dimethylamine

• ChemBase ID: 53029
• Molecular Formular: C18H22ClNO
• Molecular Mass: 303.82638
• Monoisotopic Mass: 303.13899201
• SMILES: c1c(ccc(c1)C(c1ccccc1)(C)OCCN(C)C)Cl
• Canonical SMILES: CN(CCOC(c1ccc(cc1)Cl)(c1ccccc1)C)C
• InChI: InChI=1S/C18H22ClNO/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16/h4-12H,13-14H2,1-3H3
• InChIKey: KKHPNPMTPORSQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl}dimethylamine
• IUPAC Traditional name: systral
• Synonyms: Chlorphenoxamine

Database IDs

• CAS Number: 77-38-3
• MDL Number: MFCD00866588
• PubChem SID: 162057792
• PubChem CID: 6475
• ATC CODE: R06AA56; D04AA34; R06AA06
• Chemspider ID: 6230
• KEGG ID: D07198
• Unique Ingredient Identifier: 3UVD77BP8R
• Wikipedia Title: Chlorphenoxamine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2699392
• LogD (pH = 7.4): 2.92074
• Log P: 4.397809
• Molar Refractivity: 89.571 cm^3
• Polarizability: 35.05536 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Pharmacology Properties

• Admin Routes: Oral, topical
• Bioavailability: Well absorbed
• Excretion: Renal
• Metabolism: Likely hepatic

Product Information

• Purity: 95%