3-ethoxy-N-propylspiro[3.5]nonan-1-amine hydrochloride

• ChemBase ID: 279289
• Molecular Formular: C14H28ClNO
• Molecular Mass: 261.83122
• Monoisotopic Mass: 261.1859422
• SMILES: C12(C(CC1OCC)NCCC)CCCCC2.Cl
• Canonical SMILES: CCCNC1CC(C21CCCCC2)OCC.Cl
• InChI: InChI=1S/C14H27NO.ClH/c1-3-10-15-12-11-13(16-4-2)14(12)8-6-5-7-9-14;/h12-13,15H,3-11H2,1-2H3;1H
• InChIKey: UQPAWGHKANXQNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-N-propylspiro[3.5]nonan-1-amine hydrochloride
• IUPAC Traditional name: 3-ethoxy-N-propylspiro[3.5]nonan-1-amine hydrochloride
• Synonyms: 3-ethoxy-N-propylspiro[3.5]nonan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD20233643
• PubChem SID: 164335199
• PubChem CID: 54595225

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3255769
• LogD (pH = 7.4): 0.13455224
• Log P: 2.9058683
• Molar Refractivity: 67.6204 cm^3
• Polarizability: 27.28901 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 4.05

Product Information

• Purity: 95%