[1-(3,4-dichlorophenyl)ethyl](propyl)amine hydrochloride

• ChemBase ID: 259987
• Molecular Formular: C11H16Cl3N
• Molecular Mass: 268.61044
• Monoisotopic Mass: 267.03483256
• SMILES: c1(cc(ccc1Cl)C(NCCC)C)Cl.Cl
• Canonical SMILES: CCCNC(c1ccc(c(c1)Cl)Cl)C.Cl
• InChI: InChI=1S/C11H15Cl2N.ClH/c1-3-6-14-8(2)9-4-5-10(12)11(13)7-9;/h4-5,7-8,14H,3,6H2,1-2H3;1H
• InChIKey: ZWWRVMHAWGIATM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3,4-dichlorophenyl)ethyl](propyl)amine hydrochloride
• IUPAC Traditional name: [1-(3,4-dichlorophenyl)ethyl](propyl)amine hydrochloride
• Synonyms: [1-(3,4-dichlorophenyl)ethyl](propyl)amine hydrochloride

Database IDs

• MDL Number: MFCD12197090
• PubChem SID: 164315897
• PubChem CID: 42947901

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.83912635
• LogD (pH = 7.4): 1.7822148
• Log P: 4.035589
• Molar Refractivity: 62.607 cm^3
• Polarizability: 24.814367 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.183

Product Information

• Purity: 95%