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

ID: ALA2286090

PubChem CID: 76309132

Max Phase: Preclinical

Molecular Formula: C10H11ClN2O

Molecular Weight: 210.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1cccc(CNC2=NCCO2)c1

Standard InChI:  InChI=1S/C10H11ClN2O/c11-9-3-1-2-8(6-9)7-13-10-12-4-5-14-10/h1-3,6H,4-5,7H2,(H,12,13)

Standard InChI Key:  SUWXHGUSSAAORJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   35.8778  -11.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5743  -11.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2950  -11.6661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.3219  -12.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6777  -12.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.9556  -13.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7724  -13.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9991  -12.9410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.1593  -11.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4632  -11.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4882  -12.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2151  -12.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9082  -12.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7434  -11.3679    0.0000 Cl  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
M  END

Alternative Forms

1. Parent:

   

   ALA2286090

   N-[(3-chlorophenyl)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: 210.66

Molecular Weight (Monoisotopic): 210.0560

AlogP: 1.82

#Rotatable Bonds: 2

Polar Surface Area: 33.62

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.91

CX LogP: 2.28

CX LogD: 2.16

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.81

Np Likeness Score: -1.26

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