1-(oxan-3-yl)-N-propylbut-3-en-1-amine

C12H23NO — CID 65333612

IUPAC1-(oxan-3-yl)-N-propylbut-3-en-1-amine
SMILESC=CCC(NCCC)C1CCCOC1
InChIInChI=1S/C12H23NO/c1-3-6-12(13-8-4-2)11-7-5-9-14-10-11/h3,11-13H,1,4-10H2,2H3
InChIKeyRSOBAAYIUMXYOE-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.36
Rot. Bonds6

About 1-(oxan-3-yl)-N-propylbut-3-en-1-amine

1-(oxan-3-yl)-N-propylbut-3-en-1-amine (PubChem CID 65333612) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 1-(oxan-3-yl)-N-propylbut-3-en-1-amine.

Molecular Properties

Compound Name1-(oxan-3-yl)-N-propylbut-3-en-1-amine
PubChem CID65333612
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name1-(oxan-3-yl)-N-propylbut-3-en-1-amine
SMILESC=CCC(NCCC)C1CCCOC1
InChIInChI=1S/C12H23NO/c1-3-6-12(13-8-4-2)11-7-5-9-14-10-11/h3,11-13H,1,4-10H2,2H3
InChIKeyRSOBAAYIUMXYOE-UHFFFAOYSA-N
XLogP2.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.36
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 1-(oxan-3-yl)-N-propylbut-3-en-1-amine?
The IUPAC name of 1-(oxan-3-yl)-N-propylbut-3-en-1-amine (CID 65333612) is 1-(oxan-3-yl)-N-propylbut-3-en-1-amine.
What is the SMILES notation for 1-(oxan-3-yl)-N-propylbut-3-en-1-amine?
The canonical SMILES for 1-(oxan-3-yl)-N-propylbut-3-en-1-amine is C=CCC(NCCC)C1CCCOC1.
What is the InChIKey of 1-(oxan-3-yl)-N-propylbut-3-en-1-amine?
The InChIKey is RSOBAAYIUMXYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-3-6-12(13-8-4-2)11-7-5-9-14-10-11/h3,11-13H,1,4-10H2,2H3.
What are the key properties of 1-(oxan-3-yl)-N-propylbut-3-en-1-amine?
1-(oxan-3-yl)-N-propylbut-3-en-1-amine has a molecular weight of 197.32 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-3-yl)-N-propylbut-3-en-1-amine is sourced from PubChem (CID 65333612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).