N-{[1-(3,4-dichlorophenyl)cyclobutyl]methyl}cyclopropanamine

• ChemBase ID: 235255
• Molecular Formular: C14H17Cl2N
• Molecular Mass: 270.19748
• Monoisotopic Mass: 269.07380491
• SMILES: c1(C2(CNC3CC3)CCC2)cc(c(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1Cl)C1(CCC1)CNC1CC1
• InChI: InChI=1S/C14H17Cl2N/c15-12-5-2-10(8-13(12)16)14(6-1-7-14)9-17-11-3-4-11/h2,5,8,11,17H,1,3-4,6-7,9H2
• InChIKey: WJJLRLFEVRBLQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3,4-dichlorophenyl)cyclobutyl]methyl}cyclopropanamine
• IUPAC Traditional name: N-{[1-(3,4-dichlorophenyl)cyclobutyl]methyl}cyclopropanamine
• Synonyms: N-{[1-(3,4-dichlorophenyl)cyclobutyl]methyl}cyclopropanamine

Database IDs

• MDL Number: MFCD17364357
• PubChem SID: 164291165
• PubChem CID: 55096189

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0158184
• LogD (pH = 7.4): 1.9128741
• Log P: 4.217726
• Molar Refractivity: 72.5503 cm^3
• Polarizability: 28.805119 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.462

Product Information

• Purity: 95%