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

ID: ALA2286091

PubChem CID: 76309133

Max Phase: Preclinical

Molecular Formula: C11H14N2O

Molecular Weight: 190.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(CNC2=NCCO2)c1

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

Standard InChI Key:  FQWBQBFMPNHWOC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.5846  -14.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2811  -14.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0019  -14.8193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0288  -15.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845  -16.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625  -16.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4793  -16.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7060  -16.0942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661  -14.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701  -14.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951  -15.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220  -16.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150  -15.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5563  -14.5211    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
 10 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286091

   N-[(3-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: -0.94

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