(Z)-4-bromo-2-methyl-N-(oxazolidin-2-ylidene)aniline

ID: ALA2286075

Cas Number: 184688-45-7

PubChem CID: 71349307

Max Phase: Preclinical

Molecular Formula: C10H11BrN2O

Molecular Weight: 255.12

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(Br)ccc1/N=C1/NCCO1

Standard InChI:  InChI=1S/C10H11BrN2O/c1-7-6-8(11)2-3-9(7)13-10-12-4-5-14-10/h2-3,6H,4-5H2,1H3,(H,12,13)

Standard InChI Key:  FUCHLMIIONRHTD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   33.7458   -2.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1166   -3.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9331   -3.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3798   -2.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0040   -1.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1887   -1.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1959   -2.4794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.5678   -3.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1983   -3.9352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.7769   -4.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5046   -4.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3756   -3.3335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.4467   -1.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9297   -2.3076    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
  5 13  1  0
  1 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286075

   N-(4-Bromo-2-methylphenyl)-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: 255.12

Molecular Weight (Monoisotopic): 254.0055

AlogP: 2.36

#Rotatable Bonds: 1

Polar Surface Area: 33.62

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.26

CX LogP: 3.06

CX LogD: 2.83

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.84

Np Likeness Score: -0.98

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