1-(aminomethyl)-N-ethyl-N-methylcyclohexan-1-amine

• ChemBase ID: 33550
• Molecular Formular: C10H22N2
• Molecular Mass: 170.29508
• Monoisotopic Mass: 170.17829871
• SMILES: C1(N(CC)C)(CN)CCCCC1
• Canonical SMILES: NCC1(CCCCC1)N(CC)C
• InChI: InChI=1S/C10H22N2/c1-3-12(2)10(9-11)7-5-4-6-8-10/h3-9,11H2,1-2H3
• InChIKey: IRJZFGMWHRHSRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(aminomethyl)-N-ethyl-N-methylcyclohexan-1-amine
• IUPAC Traditional name: 1-(aminomethyl)-N-ethyl-N-methylcyclohexan-1-amine
• Synonyms: N-[1-(Aminomethyl)cyclohexyl]-N-ethyl-N-methylamine; 1-(aminomethyl)-N-ethyl-N-methylcyclohexanamine

Database IDs

• CAS Number: 363626-93-1
• MDL Number: MFCD08691622
• PubChem SID: 160996857
• PubChem CID: 25219278

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.515993
• LogD (pH = 7.4): -1.4411434
• Log P: 1.4730328
• Molar Refractivity: 53.5903 cm^3
• Polarizability: 21.50448 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false