1-[2-amino-4-(1,2-oxazol-5-ylmethylamino)phenyl]ethanone

C12H13N3O2 — CID 106414616

IUPAC1-[2-amino-4-(1,2-oxazol-5-ylmethylamino)phenyl]ethanone
SMILESCC(=O)c1ccc(NCc2ccno2)cc1N
InChIInChI=1S/C12H13N3O2/c1-8(16)11-3-2-9(6-12(11)13)14-7-10-4-5-15-17-10/h2-6,14H,7,13H2,1H3
InChIKeyNTEATOBLFXUJRT-UHFFFAOYSA-N
MW231.26 g/mol
LogP2.07
Rot. Bonds4

About 1-[2-amino-4-(1,2-oxazol-5-ylmethylamino)phenyl]ethanone

1-[2-amino-4-(1,2-oxazol-5-ylmethylamino)phenyl]ethanone (PubChem CID 106414616) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is 1-[2-amino-4-(1,2-oxazol-5-ylmethylamino)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-4-(1,2-oxazol-5-ylmethylamino)phenyl]ethanone
PubChem CID106414616
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC Name1-[2-amino-4-(1,2-oxazol-5-ylmethylamino)phenyl]ethanone
SMILESCC(=O)c1ccc(NCc2ccno2)cc1N
InChIInChI=1S/C12H13N3O2/c1-8(16)11-3-2-9(6-12(11)13)14-7-10-4-5-15-17-10/h2-6,14H,7,13H2,1H3
InChIKeyNTEATOBLFXUJRT-UHFFFAOYSA-N
XLogP2.07
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-(1,2-oxazol-5-ylmethylamino)benzoic acid
CID 106422640
2-methyl-4-(1,2-oxazol-5-ylmethylamino)benzoic acid
CID 106419253
1-[2-amino-4-(2-hydroxyethylamino)phenyl]ethanone
CID 104528257
1-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]ethanone
CID 104528246
1-[2-amino-4-[(4-ethylphenyl)methylamino]phenyl]ethanone
CID 106899320
1-[2-amino-4-[(2,5-difluorophenyl)methylamino]phenyl]ethanone
CID 104528863
1-[2-amino-4-(decylamino)phenyl]ethanone
CID 104529025
1-[2-amino-4-[(1-methylpyrazol-4-yl)methylamino]phenyl]ethanone
CID 104528491
1-[2-amino-4-(3-methylbut-2-enylamino)phenyl]ethanone
CID 106182629
1-[2-amino-4-[3-(dimethylamino)propylamino]phenyl]ethanone
CID 104528251
1-[2-amino-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]phenyl]ethanone
CID 114092979
N-(1,2-oxazol-5-ylmethyl)acetamide
CID 103939766

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(1,2-oxazol-5-ylmethylamino)phenyl]ethanone?
The IUPAC name of 1-[2-amino-4-(1,2-oxazol-5-ylmethylamino)phenyl]ethanone (CID 106414616) is 1-[2-amino-4-(1,2-oxazol-5-ylmethylamino)phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-4-(1,2-oxazol-5-ylmethylamino)phenyl]ethanone?
The canonical SMILES for 1-[2-amino-4-(1,2-oxazol-5-ylmethylamino)phenyl]ethanone is CC(=O)c1ccc(NCc2ccno2)cc1N.
What is the InChIKey of 1-[2-amino-4-(1,2-oxazol-5-ylmethylamino)phenyl]ethanone?
The InChIKey is NTEATOBLFXUJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-8(16)11-3-2-9(6-12(11)13)14-7-10-4-5-15-17-10/h2-6,14H,7,13H2,1H3.
What are the key properties of 1-[2-amino-4-(1,2-oxazol-5-ylmethylamino)phenyl]ethanone?
1-[2-amino-4-(1,2-oxazol-5-ylmethylamino)phenyl]ethanone has a molecular weight of 231.26 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(1,2-oxazol-5-ylmethylamino)phenyl]ethanone is sourced from PubChem (CID 106414616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).