4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline

C12H14N2O — CID 82469660

IUPAC4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline
SMILESCc1nc(Cc2ccc(N)cc2)oc1C
InChIInChI=1S/C12H14N2O/c1-8-9(2)15-12(14-8)7-10-3-5-11(13)6-4-10/h3-6H,7,13H2,1-2H3
InChIKeyXBPCPWLLLCBQKK-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.46
Rot. Bonds2

About 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline

4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline (PubChem CID 82469660) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline
PubChem CID82469660
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline
SMILESCc1nc(Cc2ccc(N)cc2)oc1C
InChIInChI=1S/C12H14N2O/c1-8-9(2)15-12(14-8)7-10-3-5-11(13)6-4-10/h3-6H,7,13H2,1-2H3
InChIKeyXBPCPWLLLCBQKK-UHFFFAOYSA-N
XLogP2.46
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline?
The IUPAC name of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline (CID 82469660) is 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline.
What is the SMILES notation for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline?
The canonical SMILES for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline is Cc1nc(Cc2ccc(N)cc2)oc1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline?
The InChIKey is XBPCPWLLLCBQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-8-9(2)15-12(14-8)7-10-3-5-11(13)6-4-10/h3-6H,7,13H2,1-2H3.
What are the key properties of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline?
4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline has a molecular weight of 202.26 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline is sourced from PubChem (CID 82469660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).