1-N-[3-(dimethylamino)propyl]-1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine

• ChemBase ID: 118847
• Molecular Formular: C13H20F3N3
• Molecular Mass: 275.3132096
• Monoisotopic Mass: 275.16093232
• SMILES: C(c1cc(c(cc1)N(CCCN(C)C)C)N)(F)(F)F
• Canonical SMILES: CN(CCCN(c1ccc(cc1N)C(F)(F)F)C)C
• InChI: InChI=1S/C13H20F3N3/c1-18(2)7-4-8-19(3)12-6-5-10(9-11(12)17)13(14,15)16/h5-6,9H,4,7-8,17H2,1-3H3
• InChIKey: HWIJDHXWKNIXEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-[3-(dimethylamino)propyl]-1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine
• IUPAC Traditional name: 1-N-[3-(dimethylamino)propyl]-1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine
• Synonyms: N~1~-[3-(dimethylamino)propyl]-N~1~-methyl-4-(trifluoromethyl)benzene-1,2-diamine

Database IDs

• MDL Number: MFCD14584932
• PubChem SID: 162098530
• PubChem CID: 16109009

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1495216
• LogD (pH = 7.4): 0.22025962
• Log P: 2.2088165
• Molar Refractivity: 74.0452 cm^3
• Polarizability: 26.204678 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.43776

Product Information

• Purity: 90%