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

• ChemBase ID: 278326
• Molecular Formular: C13H26ClNO
• Molecular Mass: 247.80464
• Monoisotopic Mass: 247.17029214
• SMILES: C12(C(CC1OCC)NCCC)CCCC2.Cl
• Canonical SMILES: CCCNC1CC(C21CCCC2)OCC.Cl
• InChI: InChI=1S/C13H25NO.ClH/c1-3-9-14-11-10-12(15-4-2)13(11)7-5-6-8-13;/h11-12,14H,3-10H2,1-2H3;1H
• InChIKey: PWCAYSIDHCVRQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982539
• PubChem SID: 164334236
• PubChem CID: 53626285

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.77014554
• LogD (pH = 7.4): -0.31001642
• Log P: 2.4612997
• Molar Refractivity: 63.0194 cm^3
• Polarizability: 25.443918 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 3.491

Product Information

• Purity: 95%