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

ID: ALA2286089

PubChem CID: 49855325

Max Phase: Preclinical

Molecular Formula: C11H14N2O2

Molecular Weight: 206.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1CNC1=NCCO1

Standard InChI:  InChI=1S/C11H14N2O2/c1-14-10-5-3-2-4-9(10)8-13-11-12-6-7-15-11/h2-5H,6-8H2,1H3,(H,12,13)

Standard InChI Key:  NYJNAHAZQCDODV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   30.6486  -11.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3451  -11.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0658  -11.7693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0927  -12.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4485  -13.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7264  -13.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5432  -13.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7699  -13.0442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9301  -11.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2340  -11.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2590  -12.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9859  -13.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6790  -12.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9062  -10.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.6016  -10.1812    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
  9 14  1  0
 14 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286089

   N-(2-methoxybenzyl)-4,5-dihydrooxazol-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: 206.25

Molecular Weight (Monoisotopic): 206.1055

AlogP: 1.17

#Rotatable Bonds: 3

Polar Surface Area: 42.85

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.85

CX LogP: 1.52

CX LogD: 1.41

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.81

Np Likeness Score: -0.66

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