N-[3-(ethylamino)propyl]-N-methylcyclohexanamine

• ChemBase ID: 24468
• Molecular Formular: C12H26N2
• Molecular Mass: 198.34824
• Monoisotopic Mass: 198.20959884
• SMILES: N(C1CCCCC1)(CCCNCC)C
• Canonical SMILES: CCNCCCN(C1CCCCC1)C
• InChI: InChI=1S/C12H26N2/c1-3-13-10-7-11-14(2)12-8-5-4-6-9-12/h12-13H,3-11H2,1-2H3
• InChIKey: RUTCQQXZNLCDRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(ethylamino)propyl]-N-methylcyclohexanamine
• IUPAC Traditional name: N-[3-(ethylamino)propyl]-N-methylcyclohexanamine
• Synonyms: N1-Cyclohexyl-N3-ethyl-N1-methyl-1,3-propanediamine

Database IDs

• MDL Number: MFCD10687354
• PubChem SID: 160987775
• PubChem CID: 28307167

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.1559463
• LogD (pH = 7.4): -2.2029817
• Log P: 2.0418043
• Molar Refractivity: 63.3407 cm^3
• Polarizability: 25.197851 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false