Metilendioksimetilfenetilamin

Metilendioksimetilfenetilamin
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	451-77-4^Y
ATC kod	None
PubChem	CID 10776
Sinonimi	1,3-benzodioxolyl-N-methyl-5-ethanamine; 3,4-methylenedioxy-N-methyl-2-phenylethylamine
Hemijski podaci
Formula	C₁₀H₁₃NO₂
Molarna masa	179,216
SMILES CNCCc1ccc2OCOc2c1
InChI InChI=1S/C10H13NO2/c1-11-5-4-8-2-3-9-10(6-8)13-7-12-9/h2-3,6,11H,4-5,7H2,1H3^Y Key:OPJOMVMFYOUDPK-UHFFFAOYSA-N^Y

Metilendioksimetilfenetilamin je organsko jedinjenje, koje sadrži 10 atoma ugljenika i ima molekulsku masu od 179,216 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	3
Broj donora vodonika	1
Broj rotacionih veza	3
Particioni koeficijent^[1] (ALogP)	1,5
Rastvorljivost^[2] (logS, log(mol/L))	-1,9
Polarna površina^[3] (PSA, Å²)	30,5

^ Ghose, A.K.; Viswanadhan V.N. & Wendoloski, J.J. (1998). „Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragment Methods: An Analysis of AlogP and CLogP Methods”. J. Phys. Chem. A. 102: 3762—3772. doi:10.1021/jp980230o.
^ Tetko IV, Tanchuk VY, Kasheva TN, Villa AE (2001). „Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices”. Chem Inf. Comput. Sci. 41: 1488—1493. PMID 11749573. doi:10.1021/ci000392t.
^ Ertl P.; Rohde B.; Selzer P. (2000). „Fast calculation of molecular polar surface area as a sum of fragment based contributions and its application to the prediction of drug transport properties”. J. Med. Chem. 43: 3714—3717. PMID 11020286. doi:10.1021/jm000942e.

Hardman JG, Limbird LE, Gilman AG (2001). Goodman & Gilman's The Pharmacological Basis of Therapeutics (10. изд.). New York: McGraw-Hill. ISBN 0071354697. doi:10.1036/0071422803.
Thomas L. Lemke; David A. Williams, ур. (2007). Foye's Principles of Medicinal Chemistry (6. изд.). Baltimore: Lippincott Willams & Wilkins. ISBN 0781768799.