2-N-(3-propoxypropyl)-1,3-benzoxazole-2,4-diamine

C13H19N3O2 — CID 82940553

IUPAC2-N-(3-propoxypropyl)-1,3-benzoxazole-2,4-diamine
SMILESCCCOCCCNc1nc2c(N)cccc2o1
InChIInChI=1S/C13H19N3O2/c1-2-8-17-9-4-7-15-13-16-12-10(14)5-3-6-11(12)18-13/h3,5-6H,2,4,7-9,14H2,1H3,(H,15,16)
InChIKeyFQMYNTVRJCKOGV-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.64
Rot. Bonds7

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

2-N-(3-propoxypropyl)-1,3-benzoxazole-2,4-diamine (PubChem CID 82940553) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-N-(3-propoxypropyl)-1,3-benzoxazole-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-propoxypropyl)-1,3-benzoxazole-2,4-diamine
PubChem CID82940553
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name2-N-(3-propoxypropyl)-1,3-benzoxazole-2,4-diamine
SMILESCCCOCCCNc1nc2c(N)cccc2o1
InChIInChI=1S/C13H19N3O2/c1-2-8-17-9-4-7-15-13-16-12-10(14)5-3-6-11(12)18-13/h3,5-6H,2,4,7-9,14H2,1H3,(H,15,16)
InChIKeyFQMYNTVRJCKOGV-UHFFFAOYSA-N
XLogP2.64
TPSA73.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-propoxypropyl)-1,3-benzoxazole-2,4-diamine?
The IUPAC name of 2-N-(3-propoxypropyl)-1,3-benzoxazole-2,4-diamine (CID 82940553) is 2-N-(3-propoxypropyl)-1,3-benzoxazole-2,4-diamine.
What is the SMILES notation for 2-N-(3-propoxypropyl)-1,3-benzoxazole-2,4-diamine?
The canonical SMILES for 2-N-(3-propoxypropyl)-1,3-benzoxazole-2,4-diamine is CCCOCCCNc1nc2c(N)cccc2o1.
What is the InChIKey of 2-N-(3-propoxypropyl)-1,3-benzoxazole-2,4-diamine?
The InChIKey is FQMYNTVRJCKOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-2-8-17-9-4-7-15-13-16-12-10(14)5-3-6-11(12)18-13/h3,5-6H,2,4,7-9,14H2,1H3,(H,15,16).
What are the key properties of 2-N-(3-propoxypropyl)-1,3-benzoxazole-2,4-diamine?
2-N-(3-propoxypropyl)-1,3-benzoxazole-2,4-diamine has a molecular weight of 249.31 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-propoxypropyl)-1,3-benzoxazole-2,4-diamine is sourced from PubChem (CID 82940553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).