5,5-diethoxypentan-1-amine

• ChemBase ID: 160380
• Molecular Formular: C9H21NO2
• Molecular Mass: 175.26854
• Monoisotopic Mass: 175.15722892
• SMILES: C(OC(CCCCN)OCC)C
• Canonical SMILES: NCCCCC(OCC)OCC
• InChI: InChI=1S/C9H21NO2/c1-3-11-9(12-4-2)7-5-6-8-10/h9H,3-8,10H2,1-2H3
• InChIKey: RUNMJSMLSGFSBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-diethoxypentan-1-amine
• IUPAC Traditional name: 5,5-diethoxypentan-1-amine
• Synonyms: 5,5-Diethoxy-1-pentanamine; 5-Aminovaleraldehyde Diethyl Acetal; 5-Aminopentanal Diethyl Acetal

Database IDs

• CAS Number: 21938-23-8
• PubChem SID: 162254515
• PubChem CID: 13115674

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9107126
• LogD (pH = 7.4): -1.4908798
• Log P: 1.1132737
• Molar Refractivity: 50.462 cm^3
• Polarizability: 20.215715 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A618945

Used in the synthesis of (+/-)-Harmicine.

REFERENCES

• van Tamelen, E., et al.: Bioorganic. Chem., 5, 283 ( 1976), King, F., et al.: J. Med. Chem., 36, 1918 (1993)
• Poolsup, N., et al.: J. Clin. Pharm. Ther., 30, 521 (1993)