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

C16H17N3O — CID 79893276

IUPAC2-N-(2-propylphenyl)-1,3-benzoxazole-2,4-diamine
SMILESCCCc1ccccc1Nc1nc2c(N)cccc2o1
InChIInChI=1S/C16H17N3O/c1-2-6-11-7-3-4-9-13(11)18-16-19-15-12(17)8-5-10-14(15)20-16/h3-5,7-10H,2,6,17H2,1H3,(H,18,19)
InChIKeyMDCJXRJMTOSKJA-UHFFFAOYSA-N
MW267.33 g/mol
LogP4.11
Rot. Bonds4

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

2-N-(2-propylphenyl)-1,3-benzoxazole-2,4-diamine (PubChem CID 79893276) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-N-(2-propylphenyl)-1,3-benzoxazole-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-propylphenyl)-1,3-benzoxazole-2,4-diamine
PubChem CID79893276
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name2-N-(2-propylphenyl)-1,3-benzoxazole-2,4-diamine
SMILESCCCc1ccccc1Nc1nc2c(N)cccc2o1
InChIInChI=1S/C16H17N3O/c1-2-6-11-7-3-4-9-13(11)18-16-19-15-12(17)8-5-10-14(15)20-16/h3-5,7-10H,2,6,17H2,1H3,(H,18,19)
InChIKeyMDCJXRJMTOSKJA-UHFFFAOYSA-N
XLogP4.11
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-propylphenyl)-1,3-benzoxazole-2,4-diamine?
The IUPAC name of 2-N-(2-propylphenyl)-1,3-benzoxazole-2,4-diamine (CID 79893276) is 2-N-(2-propylphenyl)-1,3-benzoxazole-2,4-diamine.
What is the SMILES notation for 2-N-(2-propylphenyl)-1,3-benzoxazole-2,4-diamine?
The canonical SMILES for 2-N-(2-propylphenyl)-1,3-benzoxazole-2,4-diamine is CCCc1ccccc1Nc1nc2c(N)cccc2o1.
What is the InChIKey of 2-N-(2-propylphenyl)-1,3-benzoxazole-2,4-diamine?
The InChIKey is MDCJXRJMTOSKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-2-6-11-7-3-4-9-13(11)18-16-19-15-12(17)8-5-10-14(15)20-16/h3-5,7-10H,2,6,17H2,1H3,(H,18,19).
What are the key properties of 2-N-(2-propylphenyl)-1,3-benzoxazole-2,4-diamine?
2-N-(2-propylphenyl)-1,3-benzoxazole-2,4-diamine has a molecular weight of 267.33 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-propylphenyl)-1,3-benzoxazole-2,4-diamine is sourced from PubChem (CID 79893276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).