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

ID: ALA2286085

PubChem CID: 50913707

Max Phase: Preclinical

Molecular Formula: C10H11BrN2O

Molecular Weight: 255.12

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Brc1ccccc1CNC1=NCCO1

Standard InChI:  InChI=1S/C10H11BrN2O/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:  BPZHPDJXOVPLLX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   12.5672  -10.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2637  -10.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9845  -10.8366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0113  -11.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3671  -12.1549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6450  -12.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4618  -12.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6885  -12.1114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8487  -10.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1527  -10.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1777  -11.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9045  -12.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5976  -11.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8248   -9.6775    0.0000 Br  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:

   

   ALA2286085

   N-[(2-bromophenyl)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: 255.12

Molecular Weight (Monoisotopic): 254.0055

AlogP: 1.92

#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: 2.45

CX LogD: 2.33

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.88

Np Likeness Score: -0.88

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