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2-amino-1-(cyclooct-2-enylamino)ethanol hydrochloride ID: ALA3272446
Chembl Id: CHEMBL3272446
PubChem CID: 90677524
Max Phase: Preclinical
Molecular Formula: C10H21ClN2O
Molecular Weight: 184.28
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cl.NCC(O)NC1/C=C\CCCCC1
Standard InChI: InChI=1S/C10H20N2O.ClH/c11-8-10(13)12-9-6-4-2-1-3-5-7-9;/h4,6,9-10,12-13H,1-3,5,7-8,11H2;1H/b6-4-;
Standard InChI Key: MPJAYDVLNRGVQG-YHSAGPEESA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 184.28Molecular Weight (Monoisotopic): 184.1576AlogP: 0.74#Rotatable Bonds: 3Polar Surface Area: 58.28Molecular Species: BASEHBA: 3HBD: 3#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.54CX Basic pKa: 8.97CX LogP: 1.13CX LogD: -0.47Aromatic Rings: ┄Heavy Atoms: 13QED Weighted: 0.45Np Likeness Score: 0.84
References 1. Grunewald GL, Grindel JM, Patil PN, Salman KN.. (1976) Importance of the aromatic ring in adrenergic amines. 2. Synthesis and adrenergic activity of some nonaromatic six- and eight-membered ring analogs of beta-phenylethanolamine., 19 (1): [PMID:1534 ] [10.1021/jm00223a003 ]