[2-(dimethylamino)ethyl]({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)amine

• ChemBase ID: 15823
• Molecular Formular: C17H28FN3
• Molecular Mass: 293.4227232
• Monoisotopic Mass: 293.22672613
• SMILES: C1C(CN(CC1)Cc1ccccc1F)CNCCN(C)C
• Canonical SMILES: CN(CCNCC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C17H28FN3/c1-20(2)11-9-19-12-15-6-5-10-21(13-15)14-16-7-3-4-8-17(16)18/h3-4,7-8,15,19H,5-6,9-14H2,1-2H3
• InChIKey: UKEDTINNWQDFFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(dimethylamino)ethyl]({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)amine
• IUPAC Traditional name: [2-(dimethylamino)ethyl]({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)amine
• Synonyms: N'-{[1-(2-Fluorobenzyl)piperidin-3-yl]methyl}-N,N-dimethylethane-1,2-diamine

Database IDs

• MDL Number: MFCD06800733
• PubChem SID: 160979130
• PubChem CID: 45075073

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6018264
• LogD (pH = 7.4): -0.6353535
• Log P: 2.2219048
• Molar Refractivity: 87.7118 cm^3
• Polarizability: 34.08896 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false