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

• ChemBase ID: 24518
• Molecular Formular: C16H29N3
• Molecular Mass: 263.42156
• Monoisotopic Mass: 263.23614794
• SMILES: c1(N(CC)CC)ccc(cc1)CNCCCNCC
• Canonical SMILES: CCNCCCNCc1ccc(cc1)N(CC)CC
• InChI: InChI=1S/C16H29N3/c1-4-17-12-7-13-18-14-15-8-10-16(11-9-15)19(5-2)6-3/h8-11,17-18H,4-7,12-14H2,1-3H3
• InChIKey: XEWUCEAXFFIIDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09693265
• PubChem SID: 160987825
• PubChem CID: 17215670

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.66587
• LogD (pH = 7.4): -1.430903
• Log P: 2.4056187
• Molar Refractivity: 85.5702 cm^3
• Polarizability: 32.994015 Å^3
• Polar Surface Area: 27.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false