4-(1,3-oxazol-5-yl)-N-(propan-2-ylideneamino)aniline

C12H13N3O — CID 23106550

IUPAC4-(1,3-oxazol-5-yl)-N-(propan-2-ylideneamino)aniline
SMILESCC(C)=NNc1ccc(-c2cnco2)cc1
InChIInChI=1S/C12H13N3O/c1-9(2)14-15-11-5-3-10(4-6-11)12-7-13-8-16-12/h3-8,15H,1-2H3
InChIKeySUROFXMPHSGROK-UHFFFAOYSA-N
MW215.26 g/mol
LogP3.15
Rot. Bonds3

About 4-(1,3-oxazol-5-yl)-N-(propan-2-ylideneamino)aniline

4-(1,3-oxazol-5-yl)-N-(propan-2-ylideneamino)aniline (PubChem CID 23106550) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 4-(1,3-oxazol-5-yl)-N-(propan-2-ylideneamino)aniline.

Molecular Properties

Compound Name4-(1,3-oxazol-5-yl)-N-(propan-2-ylideneamino)aniline
PubChem CID23106550
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name4-(1,3-oxazol-5-yl)-N-(propan-2-ylideneamino)aniline
SMILESCC(C)=NNc1ccc(-c2cnco2)cc1
InChIInChI=1S/C12H13N3O/c1-9(2)14-15-11-5-3-10(4-6-11)12-7-13-8-16-12/h3-8,15H,1-2H3
InChIKeySUROFXMPHSGROK-UHFFFAOYSA-N
XLogP3.15
TPSA50.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-oxazol-5-yl)-N-(propan-2-ylideneamino)aniline?
The IUPAC name of 4-(1,3-oxazol-5-yl)-N-(propan-2-ylideneamino)aniline (CID 23106550) is 4-(1,3-oxazol-5-yl)-N-(propan-2-ylideneamino)aniline.
What is the SMILES notation for 4-(1,3-oxazol-5-yl)-N-(propan-2-ylideneamino)aniline?
The canonical SMILES for 4-(1,3-oxazol-5-yl)-N-(propan-2-ylideneamino)aniline is CC(C)=NNc1ccc(-c2cnco2)cc1.
What is the InChIKey of 4-(1,3-oxazol-5-yl)-N-(propan-2-ylideneamino)aniline?
The InChIKey is SUROFXMPHSGROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-9(2)14-15-11-5-3-10(4-6-11)12-7-13-8-16-12/h3-8,15H,1-2H3.
What are the key properties of 4-(1,3-oxazol-5-yl)-N-(propan-2-ylideneamino)aniline?
4-(1,3-oxazol-5-yl)-N-(propan-2-ylideneamino)aniline has a molecular weight of 215.26 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-oxazol-5-yl)-N-(propan-2-ylideneamino)aniline is sourced from PubChem (CID 23106550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).