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

C13H19N3O — CID 79892513

IUPAC2-N-(2,3-dimethylbutyl)-1,3-benzoxazole-2,4-diamine
SMILESCC(C)C(C)CNc1nc2c(N)cccc2o1
InChIInChI=1S/C13H19N3O/c1-8(2)9(3)7-15-13-16-12-10(14)5-4-6-11(12)17-13/h4-6,8-9H,7,14H2,1-3H3,(H,15,16)
InChIKeyQVZAQILVJIJSHM-UHFFFAOYSA-N
MW233.31 g/mol
LogP3.11
Rot. Bonds4

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

2-N-(2,3-dimethylbutyl)-1,3-benzoxazole-2,4-diamine (PubChem CID 79892513) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-N-(2,3-dimethylbutyl)-1,3-benzoxazole-2,4-diamine.

Molecular Properties

Compound Name2-N-(2,3-dimethylbutyl)-1,3-benzoxazole-2,4-diamine
PubChem CID79892513
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name2-N-(2,3-dimethylbutyl)-1,3-benzoxazole-2,4-diamine
SMILESCC(C)C(C)CNc1nc2c(N)cccc2o1
InChIInChI=1S/C13H19N3O/c1-8(2)9(3)7-15-13-16-12-10(14)5-4-6-11(12)17-13/h4-6,8-9H,7,14H2,1-3H3,(H,15,16)
InChIKeyQVZAQILVJIJSHM-UHFFFAOYSA-N
XLogP3.11
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.11
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-(2,3-dimethylbutyl)-1,3-benzoxazole-2,4-diamine?
The IUPAC name of 2-N-(2,3-dimethylbutyl)-1,3-benzoxazole-2,4-diamine (CID 79892513) is 2-N-(2,3-dimethylbutyl)-1,3-benzoxazole-2,4-diamine.
What is the SMILES notation for 2-N-(2,3-dimethylbutyl)-1,3-benzoxazole-2,4-diamine?
The canonical SMILES for 2-N-(2,3-dimethylbutyl)-1,3-benzoxazole-2,4-diamine is CC(C)C(C)CNc1nc2c(N)cccc2o1.
What is the InChIKey of 2-N-(2,3-dimethylbutyl)-1,3-benzoxazole-2,4-diamine?
The InChIKey is QVZAQILVJIJSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-8(2)9(3)7-15-13-16-12-10(14)5-4-6-11(12)17-13/h4-6,8-9H,7,14H2,1-3H3,(H,15,16).
What are the key properties of 2-N-(2,3-dimethylbutyl)-1,3-benzoxazole-2,4-diamine?
2-N-(2,3-dimethylbutyl)-1,3-benzoxazole-2,4-diamine has a molecular weight of 233.31 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,3-dimethylbutyl)-1,3-benzoxazole-2,4-diamine is sourced from PubChem (CID 79892513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).