2-(2,5-Dimethoxy-4-trifluoromethyl-phenyl)-ethylamine

ID: ALA136354

Chembl Id: CHEMBL136354

Cas Number: 159277-08-4

PubChem CID: 10399795

Max Phase: Preclinical

Molecular Formula: C11H14F3NO2

Molecular Weight: 249.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C(F)(F)F)c(OC)cc1CCN

Standard InChI:  InChI=1S/C11H14F3NO2/c1-16-9-6-8(11(12,13)14)10(17-2)5-7(9)3-4-15/h5-6H,3-4,15H2,1-2H3

Standard InChI Key:  LYXGNMLWYONZID-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA136354

   2,5-Dimethoxy-4-(trifluoromethyl)phenethylamine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 249.23

Molecular Weight (Monoisotopic): 249.0977

AlogP: 2.22

#Rotatable Bonds: 4

Polar Surface Area: 44.48

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.68

CX LogP: 1.95

CX LogD: -0.26

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.89

Np Likeness Score: -0.03

References

1. Nichols DE, Frescas S, Marona-Lewicka D, Huang X, Roth BL, Gudelsky GA, Nash JF..  (1994)  1-(2,5-Dimethoxy-4-(trifluoromethyl)phenyl)-2-aminopropane: a potent serotonin 5-HT2A/2C agonist.,  37  (25): [PMID:7996545] [10.1021/jm00051a011]

Source

Source(1):

• Scientific Literature