1-(aminomethyl)-N,N-diethylcyclohexan-1-amine

• ChemBase ID: 19105
• Molecular Formular: C11H24N2
• Molecular Mass: 184.32166
• Monoisotopic Mass: 184.19394878
• SMILES: C1(N(CC)CC)(CN)CCCCC1
• Canonical SMILES: NCC1(CCCCC1)N(CC)CC
• InChI: InChI=1S/C11H24N2/c1-3-13(4-2)11(10-12)8-6-5-7-9-11/h3-10,12H2,1-2H3
• InChIKey: FNFZQQDMUXFKDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(aminomethyl)-N,N-diethylcyclohexan-1-amine
• IUPAC Traditional name: 1-(aminomethyl)-N,N-diethylcyclohexan-1-amine
• Synonyms: (1-Aminomethyl-cyclohexyl)-diethyl-amine

Database IDs

• CAS Number: 131466-47-2
• MDL Number: MFCD05201343
• PubChem SID: 160982412
• PubChem CID: 9079354

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2100923
• LogD (pH = 7.4): -1.2629819
• Log P: 1.8298408
• Molar Refractivity: 58.3389 cm^3
• Polarizability: 23.35114 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false