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

ID: ALA2286097

PubChem CID: 76330953

Max Phase: Preclinical

Molecular Formula: C11H14N2O

Molecular Weight: 190.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(CNC2=NCCO2)cc1

Standard InChI:  InChI=1S/C11H14N2O/c1-9-2-4-10(5-3-9)8-13-11-12-6-7-14-11/h2-5H,6-8H2,1H3,(H,12,13)

Standard InChI Key:  AIPCSBPAVBMZBM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   36.8023  -15.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4988  -14.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2195  -15.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.2464  -15.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6022  -16.3853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.8801  -17.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6969  -17.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9236  -16.3418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.0838  -14.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3877  -15.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4127  -15.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1396  -16.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8327  -15.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7186  -16.4066    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
 11 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286097

   N-[(4-methylphenyl)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: 190.25

Molecular Weight (Monoisotopic): 190.1106

AlogP: 1.47

#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: 2.19

CX LogD: 2.07

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.77

Np Likeness Score: -0.75

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