4-(oxan-4-yl)hepta-1,6-dien-4-amine

C12H21NO — CID 56763746

IUPAC4-(oxan-4-yl)hepta-1,6-dien-4-amine
SMILESC=CCC(N)(CC=C)C1CCOCC1
InChIInChI=1S/C12H21NO/c1-3-7-12(13,8-4-2)11-5-9-14-10-6-11/h3-4,11H,1-2,5-10,13H2
InChIKeyHSEUBOQRMZTHEV-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.26
Rot. Bonds5

About 4-(oxan-4-yl)hepta-1,6-dien-4-amine

4-(oxan-4-yl)hepta-1,6-dien-4-amine (PubChem CID 56763746) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 4-(oxan-4-yl)hepta-1,6-dien-4-amine.

Molecular Properties

Compound Name4-(oxan-4-yl)hepta-1,6-dien-4-amine
PubChem CID56763746
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name4-(oxan-4-yl)hepta-1,6-dien-4-amine
SMILESC=CCC(N)(CC=C)C1CCOCC1
InChIInChI=1S/C12H21NO/c1-3-7-12(13,8-4-2)11-5-9-14-10-6-11/h3-4,11H,1-2,5-10,13H2
InChIKeyHSEUBOQRMZTHEV-UHFFFAOYSA-N
XLogP2.26
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-(oxan-4-yl)hepta-1,6-dien-4-amine?
The IUPAC name of 4-(oxan-4-yl)hepta-1,6-dien-4-amine (CID 56763746) is 4-(oxan-4-yl)hepta-1,6-dien-4-amine.
What is the SMILES notation for 4-(oxan-4-yl)hepta-1,6-dien-4-amine?
The canonical SMILES for 4-(oxan-4-yl)hepta-1,6-dien-4-amine is C=CCC(N)(CC=C)C1CCOCC1.
What is the InChIKey of 4-(oxan-4-yl)hepta-1,6-dien-4-amine?
The InChIKey is HSEUBOQRMZTHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-3-7-12(13,8-4-2)11-5-9-14-10-6-11/h3-4,11H,1-2,5-10,13H2.
What are the key properties of 4-(oxan-4-yl)hepta-1,6-dien-4-amine?
4-(oxan-4-yl)hepta-1,6-dien-4-amine has a molecular weight of 195.31 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-yl)hepta-1,6-dien-4-amine is sourced from PubChem (CID 56763746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).