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

ID: ALA2286099

Cas Number: 101932-35-8

PubChem CID: 3064028

Max Phase: Preclinical

Molecular Formula: C11H14N2O2

Molecular Weight: 206.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CNC2=NCCO2)cc1

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

Standard InChI Key:  BTRLNNOHLYYWBM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    8.3616  -19.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0581  -18.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7788  -18.9754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8057  -19.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1614  -20.2938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4394  -21.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2562  -21.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4829  -20.2503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6430  -18.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9470  -19.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9720  -19.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6989  -20.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3919  -19.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2779  -20.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5573  -19.9296    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
 14 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286099

   2-Oxazoline, 2-(p-methoxybenzylamino)-

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: 6.91

CX LogP: 1.52

CX LogD: 1.40

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.81

Np Likeness Score: -0.53

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