diethyl({2-[(1-ethylpiperidin-4-yl)amino]ethyl})amine

• ChemBase ID: 13583
• Molecular Formular: C13H29N3
• Molecular Mass: 227.38946
• Monoisotopic Mass: 227.23614794
• SMILES: C1N(CCC(C1)NCCN(CC)CC)CC
• Canonical SMILES: CCN(CCNC1CCN(CC1)CC)CC
• InChI: InChI=1S/C13H29N3/c1-4-15(5-2)12-9-14-13-7-10-16(6-3)11-8-13/h13-14H,4-12H2,1-3H3
• InChIKey: BTOVAHLUULIHBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl({2-[(1-ethylpiperidin-4-yl)amino]ethyl})amine
• IUPAC Traditional name: diethyl({2-[(1-ethylpiperidin-4-yl)amino]ethyl})amine
• Synonyms: N,N-Diethyl-N'-(1-ethyl-piperidin-4-yl)-ethane-1,2-diamine

Database IDs

• MDL Number: MFCD04035539
• PubChem SID: 160976890
• PubChem CID: 1085218

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.9106174
• LogD (pH = 7.4): -2.988663
• Log P: 0.92299604
• Molar Refractivity: 72.4094 cm^3
• Polarizability: 28.563572 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