N,N-diethyl-4-({[3-(methylamino)propyl]amino}methyl)aniline

• ChemBase ID: 24517
• Molecular Formular: C15H27N3
• Molecular Mass: 249.39498
• Monoisotopic Mass: 249.22049788
• SMILES: c1(N(CC)CC)ccc(cc1)CNCCCNC
• Canonical SMILES: CNCCCNCc1ccc(cc1)N(CC)CC
• InChI: InChI=1S/C15H27N3/c1-4-18(5-2)15-9-7-14(8-10-15)13-17-12-6-11-16-3/h7-10,16-17H,4-6,11-13H2,1-3H3
• InChIKey: SADJFIAWRXKFQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-4-({[3-(methylamino)propyl]amino}methyl)aniline
• IUPAC Traditional name: N,N-diethyl-4-({[3-(methylamino)propyl]amino}methyl)aniline
• Synonyms: N1-[4-(Diethylamino)benzyl]-N3-methyl-1,3-propanediamine

Database IDs

• MDL Number: MFCD07408088
• PubChem SID: 160987824
• PubChem CID: 4719935

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.0061426
• LogD (pH = 7.4): -1.7382001
• Log P: 2.0488107
• Molar Refractivity: 80.8216 cm^3
• Polarizability: 31.147192 Å^3
• Polar Surface Area: 27.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false