2-N-(1-ethoxypropan-2-yl)-1,3-benzoxazole-2,4-diamine

C12H17N3O2 — CID 79893288

IUPAC2-N-(1-ethoxypropan-2-yl)-1,3-benzoxazole-2,4-diamine
SMILESCCOCC(C)Nc1nc2c(N)cccc2o1
InChIInChI=1S/C12H17N3O2/c1-3-16-7-8(2)14-12-15-11-9(13)5-4-6-10(11)17-12/h4-6,8H,3,7,13H2,1-2H3,(H,14,15)
InChIKeyJEUIIMYKYYJZHN-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.25
Rot. Bonds5

About 2-N-(1-ethoxypropan-2-yl)-1,3-benzoxazole-2,4-diamine

2-N-(1-ethoxypropan-2-yl)-1,3-benzoxazole-2,4-diamine (PubChem CID 79893288) 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-2,4-diamine.

Molecular Properties

Compound Name2-N-(1-ethoxypropan-2-yl)-1,3-benzoxazole-2,4-diamine
PubChem CID79893288
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name2-N-(1-ethoxypropan-2-yl)-1,3-benzoxazole-2,4-diamine
SMILESCCOCC(C)Nc1nc2c(N)cccc2o1
InChIInChI=1S/C12H17N3O2/c1-3-16-7-8(2)14-12-15-11-9(13)5-4-6-10(11)17-12/h4-6,8H,3,7,13H2,1-2H3,(H,14,15)
InChIKeyJEUIIMYKYYJZHN-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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Frequently Asked Questions

What is the IUPAC name of 2-N-(1-ethoxypropan-2-yl)-1,3-benzoxazole-2,4-diamine?
The IUPAC name of 2-N-(1-ethoxypropan-2-yl)-1,3-benzoxazole-2,4-diamine (CID 79893288) is 2-N-(1-ethoxypropan-2-yl)-1,3-benzoxazole-2,4-diamine.
What is the SMILES notation for 2-N-(1-ethoxypropan-2-yl)-1,3-benzoxazole-2,4-diamine?
The canonical SMILES for 2-N-(1-ethoxypropan-2-yl)-1,3-benzoxazole-2,4-diamine is CCOCC(C)Nc1nc2c(N)cccc2o1.
What is the InChIKey of 2-N-(1-ethoxypropan-2-yl)-1,3-benzoxazole-2,4-diamine?
The InChIKey is JEUIIMYKYYJZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-3-16-7-8(2)14-12-15-11-9(13)5-4-6-10(11)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-2,4-diamine?
2-N-(1-ethoxypropan-2-yl)-1,3-benzoxazole-2,4-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-2,4-diamine is sourced from PubChem (CID 79893288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).