N-(3-methoxybenzyl)-4,5-dihydrooxazol-2-amine

ID: ALA2286093

PubChem CID: 76312842

Max Phase: Preclinical

Molecular Formula: C11H14N2O2

Molecular Weight: 206.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(CNC2=NCCO2)c1

Standard InChI:  InChI=1S/C11H14N2O2/c1-14-10-4-2-3-9(7-10)8-13-11-12-5-6-15-11/h2-4,7H,5-6,8H2,1H3,(H,12,13)

Standard InChI Key:  OGKVSUDCEIQDFB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   13.5619  -14.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2584  -14.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9791  -14.8606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0060  -15.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3617  -16.1790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6397  -16.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4565  -16.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6832  -16.1355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8433  -14.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1473  -14.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1723  -15.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8992  -16.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5922  -15.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4275  -14.5624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4025  -13.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  2  0
  1  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  1  1  0
 10 14  1  0
 14 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286093

   N-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazol-2-amine

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: 206.25

Molecular Weight (Monoisotopic): 206.1055

AlogP: 1.17

#Rotatable Bonds: 3

Polar Surface Area: 42.85

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.91

CX LogP: 1.52

CX LogD: 1.40

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.81

Np Likeness Score: -0.72

References

1. HIRASHIMA A, PAN C, KATAFUCHI Y, TANIGUCHI E, ETO M.  (1996)  Synthesis and Octopaminergic-Agonist Activity of 2-(Arylimino)oxazolidines and 2-(Substituted Benzylamino)-2-oxazolines,  21  (4): [10.1584/jpestics.21.419]

Source

Source(1):

• Scientific Literature