2-N-(1-ethoxypropan-2-yl)-1,3-benzoxazole-2,6-diamine

C12H17N3O2 — CID 79893287

IUPAC2-N-(1-ethoxypropan-2-yl)-1,3-benzoxazole-2,6-diamine
SMILESCCOCC(C)Nc1nc2ccc(N)cc2o1
InChIInChI=1S/C12H17N3O2/c1-3-16-7-8(2)14-12-15-10-5-4-9(13)6-11(10)17-12/h4-6,8H,3,7,13H2,1-2H3,(H,14,15)
InChIKeyQDILXAVTNGPKKA-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.25
Rot. Bonds5

About 2-N-(1-ethoxypropan-2-yl)-1,3-benzoxazole-2,6-diamine

2-N-(1-ethoxypropan-2-yl)-1,3-benzoxazole-2,6-diamine (PubChem CID 79893287) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-N-(1-ethoxypropan-2-yl)-1,3-benzoxazole-2,6-diamine.

Molecular Properties

Compound Name2-N-(1-ethoxypropan-2-yl)-1,3-benzoxazole-2,6-diamine
PubChem CID79893287
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name2-N-(1-ethoxypropan-2-yl)-1,3-benzoxazole-2,6-diamine
SMILESCCOCC(C)Nc1nc2ccc(N)cc2o1
InChIInChI=1S/C12H17N3O2/c1-3-16-7-8(2)14-12-15-10-5-4-9(13)6-11(10)17-12/h4-6,8H,3,7,13H2,1-2H3,(H,14,15)
InChIKeyQDILXAVTNGPKKA-UHFFFAOYSA-N
XLogP2.25
TPSA73.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.25
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-N-(1-ethoxypropan-2-yl)-1,3-benzoxazole-2,4-diamine
CID 79893288
methyl 2-[(6-amino-1,3-benzoxazol-2-yl)amino]-3-methylbutanoate
CID 79892913
2-N-(6-fluoro-1,3-benzoxazol-2-yl)propane-1,2-diamine
CID 83834399
2-N-[1-(2-methylphenyl)ethyl]-1,3-benzoxazole-2,6-diamine
CID 79892619
2-N-[1-(2-fluorophenyl)ethyl]-1,3-benzoxazole-2,6-diamine
CID 79892759
2-N-(3-propoxypropyl)-1,3-benzoxazole-2,6-diamine
CID 82941930
2-N-[1-(1,3-thiazol-2-yl)propyl]-1,3-benzoxazole-2,6-diamine
CID 79892589
2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine
CID 79892758
3-[(6-amino-1,3-benzoxazol-2-yl)amino]-N-butan-2-ylpropanamide
CID 79892916
2-N-(4-propan-2-ylphenyl)-1,3-benzoxazole-2,6-diamine
CID 79890771
1-[(6-amino-1,3-benzoxazol-2-yl)amino]pentan-2-ol
CID 113495532
2-[(6-amino-1,3-benzoxazol-2-yl)amino]-N-propan-2-ylacetamide
CID 79890029

Frequently Asked Questions

What is the IUPAC name of 2-N-(1-ethoxypropan-2-yl)-1,3-benzoxazole-2,6-diamine?
The IUPAC name of 2-N-(1-ethoxypropan-2-yl)-1,3-benzoxazole-2,6-diamine (CID 79893287) is 2-N-(1-ethoxypropan-2-yl)-1,3-benzoxazole-2,6-diamine.
What is the SMILES notation for 2-N-(1-ethoxypropan-2-yl)-1,3-benzoxazole-2,6-diamine?
The canonical SMILES for 2-N-(1-ethoxypropan-2-yl)-1,3-benzoxazole-2,6-diamine is CCOCC(C)Nc1nc2ccc(N)cc2o1.
What is the InChIKey of 2-N-(1-ethoxypropan-2-yl)-1,3-benzoxazole-2,6-diamine?
The InChIKey is QDILXAVTNGPKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-3-16-7-8(2)14-12-15-10-5-4-9(13)6-11(10)17-12/h4-6,8H,3,7,13H2,1-2H3,(H,14,15).
What are the key properties of 2-N-(1-ethoxypropan-2-yl)-1,3-benzoxazole-2,6-diamine?
2-N-(1-ethoxypropan-2-yl)-1,3-benzoxazole-2,6-diamine has a molecular weight of 235.29 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-ethoxypropan-2-yl)-1,3-benzoxazole-2,6-diamine is sourced from PubChem (CID 79893287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).