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

ID: ALA2286086

PubChem CID: 50913709

Max Phase: Preclinical

Molecular Formula: C10H11ClN2O

Molecular Weight: 210.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccccc1CNC1=NCCO1

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

Standard InChI Key:  WKTXXAJICHGGJP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   17.2681  -11.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9646  -10.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6854  -10.9645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7122  -11.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0680  -12.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3459  -13.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1627  -13.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3894  -12.2394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5496  -10.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8536  -11.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8786  -11.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6054  -12.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2985  -11.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5257   -9.8055    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
  9 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286086

   N-[(2-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: 6.88

CX LogP: 2.28

CX LogD: 2.17

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