2-[(6-amino-1,3-benzoxazol-2-yl)amino]-2-ethylpropane-1,3-diol

C12H17N3O3 — CID 107864566

IUPAC2-[(6-amino-1,3-benzoxazol-2-yl)amino]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)Nc1nc2ccc(N)cc2o1
InChIInChI=1S/C12H17N3O3/c1-2-12(6-16,7-17)15-11-14-9-4-3-8(13)5-10(9)18-11/h3-5,16-17H,2,6-7,13H2,1H3,(H,14,15)
InChIKeyKGFMYMITTLGXLZ-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.96
Rot. Bonds5

About 2-[(6-amino-1,3-benzoxazol-2-yl)amino]-2-ethylpropane-1,3-diol

2-[(6-amino-1,3-benzoxazol-2-yl)amino]-2-ethylpropane-1,3-diol (PubChem CID 107864566) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-[(6-amino-1,3-benzoxazol-2-yl)amino]-2-ethylpropane-1,3-diol.

Molecular Properties

Compound Name2-[(6-amino-1,3-benzoxazol-2-yl)amino]-2-ethylpropane-1,3-diol
PubChem CID107864566
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-[(6-amino-1,3-benzoxazol-2-yl)amino]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)Nc1nc2ccc(N)cc2o1
InChIInChI=1S/C12H17N3O3/c1-2-12(6-16,7-17)15-11-14-9-4-3-8(13)5-10(9)18-11/h3-5,16-17H,2,6-7,13H2,1H3,(H,14,15)
InChIKeyKGFMYMITTLGXLZ-UHFFFAOYSA-N
XLogP0.96
TPSA104.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzoxazol-2-ylamino)-2-ethylpropane-1,3-diol
CID 113252094
2-ethyl-2-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,2-diamine
CID 79880954
3-[(6-amino-1,3-benzoxazol-2-yl)amino]propane-1,2-diol
CID 79893329
2-N-(3-methylbut-2-enyl)-1,3-benzoxazole-2,6-diamine
CID 106182241
2-[(6-amino-1,3-benzoxazol-2-yl)amino]-N-propan-2-ylacetamide
CID 79890029
1-[(6-amino-1,3-benzoxazol-2-yl)amino]pentan-2-ol
CID 113495532
2-[(6-aminoquinazolin-4-yl)amino]-2-ethylpropane-1,3-diol
CID 107864539
[2-[[(6-amino-1,3-benzoxazol-2-yl)amino]methyl]cyclohexyl]methanol
CID 79892810
2-N-(2-methyl-2-methylsulfonylpropyl)-1,3-benzoxazole-2,6-diamine
CID 79893031
1-[[(6-amino-1,3-benzoxazol-2-yl)amino]methyl]cyclopentan-1-ol
CID 79892875
2-N-(1-ethoxypropan-2-yl)-1,3-benzoxazole-2,6-diamine
CID 79893287
2-N-(cyclohexylmethyl)-1,3-benzoxazole-2,6-diamine
CID 79891086

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1,3-benzoxazol-2-yl)amino]-2-ethylpropane-1,3-diol?
The IUPAC name of 2-[(6-amino-1,3-benzoxazol-2-yl)amino]-2-ethylpropane-1,3-diol (CID 107864566) is 2-[(6-amino-1,3-benzoxazol-2-yl)amino]-2-ethylpropane-1,3-diol.
What is the SMILES notation for 2-[(6-amino-1,3-benzoxazol-2-yl)amino]-2-ethylpropane-1,3-diol?
The canonical SMILES for 2-[(6-amino-1,3-benzoxazol-2-yl)amino]-2-ethylpropane-1,3-diol is CCC(CO)(CO)Nc1nc2ccc(N)cc2o1.
What is the InChIKey of 2-[(6-amino-1,3-benzoxazol-2-yl)amino]-2-ethylpropane-1,3-diol?
The InChIKey is KGFMYMITTLGXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-2-12(6-16,7-17)15-11-14-9-4-3-8(13)5-10(9)18-11/h3-5,16-17H,2,6-7,13H2,1H3,(H,14,15).
What are the key properties of 2-[(6-amino-1,3-benzoxazol-2-yl)amino]-2-ethylpropane-1,3-diol?
2-[(6-amino-1,3-benzoxazol-2-yl)amino]-2-ethylpropane-1,3-diol has a molecular weight of 251.29 g/mol, XLogP of 0.96, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1,3-benzoxazol-2-yl)amino]-2-ethylpropane-1,3-diol is sourced from PubChem (CID 107864566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).