1-(oxan-4-yl)cyclohexa-2,5-diene-1,4-diamine

C11H18N2O — CID 118936316

IUPAC1-(oxan-4-yl)cyclohexa-2,5-diene-1,4-diamine
SMILESNC1C=CC(N)(C2CCOCC2)C=C1
InChIInChI=1S/C11H18N2O/c12-10-1-5-11(13,6-2-10)9-3-7-14-8-4-9/h1-2,5-6,9-10H,3-4,7-8,12-13H2
InChIKeyLQZRQVATIOUNTK-UHFFFAOYSA-N
MW194.28 g/mol
LogP0.56
Rot. Bonds1

About 1-(oxan-4-yl)cyclohexa-2,5-diene-1,4-diamine

1-(oxan-4-yl)cyclohexa-2,5-diene-1,4-diamine (PubChem CID 118936316) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 1-(oxan-4-yl)cyclohexa-2,5-diene-1,4-diamine.

Molecular Properties

Compound Name1-(oxan-4-yl)cyclohexa-2,5-diene-1,4-diamine
PubChem CID118936316
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name1-(oxan-4-yl)cyclohexa-2,5-diene-1,4-diamine
SMILESNC1C=CC(N)(C2CCOCC2)C=C1
InChIInChI=1S/C11H18N2O/c12-10-1-5-11(13,6-2-10)9-3-7-14-8-4-9/h1-2,5-6,9-10H,3-4,7-8,12-13H2
InChIKeyLQZRQVATIOUNTK-UHFFFAOYSA-N
XLogP0.56
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)cyclohexa-2,5-diene-1,4-diamine?
The IUPAC name of 1-(oxan-4-yl)cyclohexa-2,5-diene-1,4-diamine (CID 118936316) is 1-(oxan-4-yl)cyclohexa-2,5-diene-1,4-diamine.
What is the SMILES notation for 1-(oxan-4-yl)cyclohexa-2,5-diene-1,4-diamine?
The canonical SMILES for 1-(oxan-4-yl)cyclohexa-2,5-diene-1,4-diamine is NC1C=CC(N)(C2CCOCC2)C=C1.
What is the InChIKey of 1-(oxan-4-yl)cyclohexa-2,5-diene-1,4-diamine?
The InChIKey is LQZRQVATIOUNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c12-10-1-5-11(13,6-2-10)9-3-7-14-8-4-9/h1-2,5-6,9-10H,3-4,7-8,12-13H2.
What are the key properties of 1-(oxan-4-yl)cyclohexa-2,5-diene-1,4-diamine?
1-(oxan-4-yl)cyclohexa-2,5-diene-1,4-diamine has a molecular weight of 194.28 g/mol, XLogP of 0.56, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)cyclohexa-2,5-diene-1,4-diamine is sourced from PubChem (CID 118936316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).