[2-(3,4-dichlorophenyl)ethyl](prop-2-en-1-yl)[2-(pyrrolidin-1-yl)ethyl]amine

• ChemBase ID: 126049
• Molecular Formular: C17H24Cl2N2
• Molecular Mass: 327.29186
• Monoisotopic Mass: 326.13165414
• SMILES: Clc1ccc(cc1Cl)CCN(CCN1CCCC1)CC=C
• Canonical SMILES: C=CCN(CCc1ccc(c(c1)Cl)Cl)CCN1CCCC1
• InChI: InChI=1S/C17H24Cl2N2/c1-2-8-20(12-13-21-9-3-4-10-21)11-7-15-5-6-16(18)17(19)14-15/h2,5-6,14H,1,3-4,7-13H2
• InChIKey: IKFDBDJFYBCATB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3,4-dichlorophenyl)ethyl](prop-2-en-1-yl)[2-(pyrrolidin-1-yl)ethyl]amine
• IUPAC Traditional name: [2-(3,4-dichlorophenyl)ethyl](prop-2-en-1-yl)[2-(pyrrolidin-1-yl)ethyl]amine
• Synonyms: BD1052

Database IDs

• CAS Number: 138356-16-8
• PubChem SID: 162220390
• PubChem CID: 9797436
• Chemspider ID: 7973202
• Wikipedia Title: BD1052

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.98106045
• LogD (pH = 7.4): 2.3729658
• Log P: 4.567085
• Molar Refractivity: 93.6881 cm^3
• Polarizability: 36.344242 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true