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

• ChemBase ID: 13579
• Molecular Formular: C12H27N3
• Molecular Mass: 213.36288
• Monoisotopic Mass: 213.22049788
• SMILES: C1N(CCC(C1)NCCN(CC)CC)C
• Canonical SMILES: CCN(CCNC1CCN(CC1)C)CC
• InChI: InChI=1S/C12H27N3/c1-4-15(5-2)11-8-13-12-6-9-14(3)10-7-12/h12-13H,4-11H2,1-3H3
• InChIKey: GCBYFXPUGDYLPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01467832
• PubChem SID: 160976886
• PubChem CID: 758129

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.0781374
• LogD (pH = 7.4): -3.0920212
• Log P: 0.5661881
• Molar Refractivity: 67.6608 cm^3
• Polarizability: 26.71709 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false