3-ethoxy-N-methylspiro[3.4]octan-1-amine hydrochloride

• ChemBase ID: 278333
• Molecular Formular: C11H22ClNO
• Molecular Mass: 219.75148
• Monoisotopic Mass: 219.13899201
• SMILES: C12(C(CC1OCC)NC)CCCC2.Cl
• Canonical SMILES: CCOC1CC(C21CCCC2)NC.Cl
• InChI: InChI=1S/C11H21NO.ClH/c1-3-13-10-8-9(12-2)11(10)6-4-5-7-11;/h9-10,12H,3-8H2,1-2H3;1H
• InChIKey: XDODVRHVVIBDSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-N-methylspiro[3.4]octan-1-amine hydrochloride
• IUPAC Traditional name: 3-ethoxy-N-methylspiro[3.4]octan-1-amine hydrochloride
• Synonyms: 3-ethoxy-N-methylspiro[3.4]octan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD19982541
• PubChem SID: 164334243
• PubChem CID: 53622908

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6418058
• LogD (pH = 7.4): -1.0164171
• Log P: 1.5819693
• Molar Refractivity: 53.7468 cm^3
• Polarizability: 21.75466 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 2.433

Product Information

• Purity: 95%