4-N-(oxan-4-yl)benzene-1,2,4-triamine

C11H17N3O — CID 106750455

IUPAC4-N-(oxan-4-yl)benzene-1,2,4-triamine
SMILESNc1ccc(NC2CCOCC2)cc1N
InChIInChI=1S/C11H17N3O/c12-10-2-1-9(7-11(10)13)14-8-3-5-15-6-4-8/h1-2,7-8,14H,3-6,12-13H2
InChIKeyISIJDWHQKWPFTM-UHFFFAOYSA-N
MW207.28 g/mol
LogP1.44
Rot. Bonds2

About 4-N-(oxan-4-yl)benzene-1,2,4-triamine

4-N-(oxan-4-yl)benzene-1,2,4-triamine (PubChem CID 106750455) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 4-N-(oxan-4-yl)benzene-1,2,4-triamine.

Molecular Properties

Compound Name4-N-(oxan-4-yl)benzene-1,2,4-triamine
PubChem CID106750455
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name4-N-(oxan-4-yl)benzene-1,2,4-triamine
SMILESNc1ccc(NC2CCOCC2)cc1N
InChIInChI=1S/C11H17N3O/c12-10-2-1-9(7-11(10)13)14-8-3-5-15-6-4-8/h1-2,7-8,14H,3-6,12-13H2
InChIKeyISIJDWHQKWPFTM-UHFFFAOYSA-N
XLogP1.44
TPSA73.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 51.44
H-Bond Donors ≤ 53
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 4-N-(oxan-4-yl)benzene-1,2,4-triamine?
The IUPAC name of 4-N-(oxan-4-yl)benzene-1,2,4-triamine (CID 106750455) is 4-N-(oxan-4-yl)benzene-1,2,4-triamine.
What is the SMILES notation for 4-N-(oxan-4-yl)benzene-1,2,4-triamine?
The canonical SMILES for 4-N-(oxan-4-yl)benzene-1,2,4-triamine is Nc1ccc(NC2CCOCC2)cc1N.
What is the InChIKey of 4-N-(oxan-4-yl)benzene-1,2,4-triamine?
The InChIKey is ISIJDWHQKWPFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c12-10-2-1-9(7-11(10)13)14-8-3-5-15-6-4-8/h1-2,7-8,14H,3-6,12-13H2.
What are the key properties of 4-N-(oxan-4-yl)benzene-1,2,4-triamine?
4-N-(oxan-4-yl)benzene-1,2,4-triamine has a molecular weight of 207.28 g/mol, XLogP of 1.44, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(oxan-4-yl)benzene-1,2,4-triamine is sourced from PubChem (CID 106750455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).