methyl 2-{1-[(dimethylamino)methyl]cyclohexyl}acetate

• ChemBase ID: 80380
• Molecular Formular: C12H23NO2
• Molecular Mass: 213.31652
• Monoisotopic Mass: 213.17287898
• SMILES: O=C(CC1(CN(C)C)CCCCC1)OC
• Canonical SMILES: COC(=O)CC1(CCCCC1)CN(C)C
• InChI: InChI=1S/C12H23NO2/c1-13(2)10-12(9-11(14)15-3)7-5-4-6-8-12/h4-10H2,1-3H3
• InChIKey: IWZAAAZHZDFWRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{1-[(dimethylamino)methyl]cyclohexyl}acetate
• IUPAC Traditional name: methyl 2-{1-[(dimethylamino)methyl]cyclohexyl}acetate
• Synonyms: Methyl 2-{1-[(dimethylamino)methyl]cyclohexyl}acetate

Database IDs

• MDL Number: MFCD00101326
• PubChem SID: 162067500
• PubChem CID: 2776066

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.3210219
• LogD (pH = 7.4): 0.19031827
• Log P: 1.9526745
• Molar Refractivity: 61.1667 cm^3
• Polarizability: 24.392563 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant