[3-(dimethylamino)propyl][(4-fluorophenyl)methyl]amine

• ChemBase ID: 13560
• Molecular Formular: C12H19FN2
• Molecular Mass: 210.2910632
• Monoisotopic Mass: 210.15322684
• SMILES: c1c(ccc(c1)CNCCCN(C)C)F
• Canonical SMILES: CN(CCCNCc1ccc(cc1)F)C
• InChI: InChI=1S/C12H19FN2/c1-15(2)9-3-8-14-10-11-4-6-12(13)7-5-11/h4-7,14H,3,8-10H2,1-2H3
• InChIKey: ZWWMYTHOWTVQTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(dimethylamino)propyl][(4-fluorophenyl)methyl]amine
• IUPAC Traditional name: [3-(dimethylamino)propyl][(4-fluorophenyl)methyl]amine
• Synonyms: N1-(4-fluorobenzyl)-N3,N3-dimethylpropane-1,3-diamine; N'-(4-Fluoro-benzyl)-N,N-dimethyl-propane-1,3-diamine

Database IDs

• MDL Number: MFCD03856651
• PubChem SID: 160976867
• PubChem CID: 3154227

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.5474339
• LogD (pH = 7.4): -1.1101205
• Log P: 1.7529008
• Molar Refractivity: 62.4069 cm^3
• Polarizability: 24.077324 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false