ethyl 2-[1-(aminomethyl)cyclohexyl]acetate hydrochloride

• ChemBase ID: 243998
• Molecular Formular: C11H22ClNO2
• Molecular Mass: 235.75088
• Monoisotopic Mass: 235.13390663
• SMILES: C(=O)(CC1(CN)CCCCC1)OCC.Cl
• Canonical SMILES: NCC1(CCCCC1)CC(=O)OCC.Cl
• InChI: InChI=1S/C11H21NO2.ClH/c1-2-14-10(13)8-11(9-12)6-4-3-5-7-11;/h2-9,12H2,1H3;1H
• InChIKey: UHYCAUUDSWTCMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[1-(aminomethyl)cyclohexyl]acetate hydrochloride
• IUPAC Traditional name: ethyl 2-[1-(aminomethyl)cyclohexyl]acetate hydrochloride
• Synonyms: ethyl 2-[1-(aminomethyl)cyclohexyl]acetate hydrochloride

Database IDs

• MDL Number: MFCD10566332
• PubChem SID: 164299908
• PubChem CID: 23446038

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5205522
• LogD (pH = 7.4): -0.8874185
• Log P: 1.4938542
• Molar Refractivity: 55.846 cm^3
• Polarizability: 22.55125 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 2.591

Product Information

• Purity: 95%