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

C10H13N3O3 — CID 79893329

IUPAC3-[(6-amino-1,3-benzoxazol-2-yl)amino]propane-1,2-diol
SMILESNc1ccc2nc(NCC(O)CO)oc2c1
InChIInChI=1S/C10H13N3O3/c11-6-1-2-8-9(3-6)16-10(13-8)12-4-7(15)5-14/h1-3,7,14-15H,4-5,11H2,(H,12,13)
InChIKeyVFOAZMBIKFZLMT-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.18
Rot. Bonds4

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

3-[(6-amino-1,3-benzoxazol-2-yl)amino]propane-1,2-diol (PubChem CID 79893329) has the molecular formula C10H13N3O3 and a molecular weight of 223.23 g/mol. Its IUPAC name is 3-[(6-amino-1,3-benzoxazol-2-yl)amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[(6-amino-1,3-benzoxazol-2-yl)amino]propane-1,2-diol
PubChem CID79893329
Molecular FormulaC10H13N3O3
Molecular Weight223.23 g/mol
Exact Mass223.10
IUPAC Name3-[(6-amino-1,3-benzoxazol-2-yl)amino]propane-1,2-diol
SMILESNc1ccc2nc(NCC(O)CO)oc2c1
InChIInChI=1S/C10H13N3O3/c11-6-1-2-8-9(3-6)16-10(13-8)12-4-7(15)5-14/h1-3,7,14-15H,4-5,11H2,(H,12,13)
InChIKeyVFOAZMBIKFZLMT-UHFFFAOYSA-N
XLogP0.18
TPSA104.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.18
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

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
2-N-(3-methylbut-2-enyl)-1,3-benzoxazole-2,6-diamine
CID 106182241
3-[(6-aminoquinolin-2-yl)amino]propane-1,2-diol
CID 66175697
2-[(6-amino-1,3-benzoxazol-2-yl)amino]ethylurea
CID 83116991
[2-[[(6-amino-1,3-benzoxazol-2-yl)amino]methyl]cyclohexyl]methanol
CID 79892810
2-[3-[(6-amino-1,3-benzoxazol-2-yl)amino]propoxy]ethanol
CID 106308873
2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine
CID 79890232
1-[[(6-amino-1,3-benzoxazol-2-yl)amino]methyl]cyclopentan-1-ol
CID 79892875
3-[(6-amino-1,3-benzoxazol-2-yl)amino]-N-butan-2-ylpropanamide
CID 79892916
2-N-(cyclohexylmethyl)-1,3-benzoxazole-2,6-diamine
CID 79891086
2-[(6-amino-1,3-benzoxazol-2-yl)amino]-2-ethylpropane-1,3-diol
CID 107864566

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-1,3-benzoxazol-2-yl)amino]propane-1,2-diol?
The IUPAC name of 3-[(6-amino-1,3-benzoxazol-2-yl)amino]propane-1,2-diol (CID 79893329) is 3-[(6-amino-1,3-benzoxazol-2-yl)amino]propane-1,2-diol.
What is the SMILES notation for 3-[(6-amino-1,3-benzoxazol-2-yl)amino]propane-1,2-diol?
The canonical SMILES for 3-[(6-amino-1,3-benzoxazol-2-yl)amino]propane-1,2-diol is Nc1ccc2nc(NCC(O)CO)oc2c1.
What is the InChIKey of 3-[(6-amino-1,3-benzoxazol-2-yl)amino]propane-1,2-diol?
The InChIKey is VFOAZMBIKFZLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3/c11-6-1-2-8-9(3-6)16-10(13-8)12-4-7(15)5-14/h1-3,7,14-15H,4-5,11H2,(H,12,13).
What are the key properties of 3-[(6-amino-1,3-benzoxazol-2-yl)amino]propane-1,2-diol?
3-[(6-amino-1,3-benzoxazol-2-yl)amino]propane-1,2-diol has a molecular weight of 223.23 g/mol, XLogP of 0.18, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-1,3-benzoxazol-2-yl)amino]propane-1,2-diol is sourced from PubChem (CID 79893329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).