1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-propylbut-3-en-1-amine

C16H29NO2 — CID 116661007

IUPAC1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-propylbut-3-en-1-amine
SMILESC=CCC(NCCC)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H29NO2/c1-3-5-15(17-9-4-2)14-6-10-19-16(13-14)7-11-18-12-8-16/h3,14-15,17H,1,4-13H2,2H3
InChIKeyIVGSSLCQTSOVFP-UHFFFAOYSA-N
MW267.41 g/mol
LogP2.91
Rot. Bonds6

About 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-propylbut-3-en-1-amine

1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-propylbut-3-en-1-amine (PubChem CID 116661007) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-propylbut-3-en-1-amine.

Molecular Properties

Compound Name1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-propylbut-3-en-1-amine
PubChem CID116661007
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-propylbut-3-en-1-amine
SMILESC=CCC(NCCC)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H29NO2/c1-3-5-15(17-9-4-2)14-6-10-19-16(13-14)7-11-18-12-8-16/h3,14-15,17H,1,4-13H2,2H3
InChIKeyIVGSSLCQTSOVFP-UHFFFAOYSA-N
XLogP2.91
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-propylpentan-1-amine
CID 79911722
1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-propylpropan-1-amine
CID 79915597
1-(oxolan-3-yl)-N-propylbut-3-en-1-amine
CID 65330642
1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylbut-3-en-1-amine
CID 116660522
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-ethyl-3-methylbutan-1-amine
CID 79914707
N-[2-(1,3-dioxolan-2-yl)-1-(6-oxaspiro[4.5]decan-9-yl)ethyl]propan-1-amine
CID 103547014
1-(6-oxaspiro[4.5]decan-9-yl)but-3-enylhydrazine
CID 105269800
4-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)-N-propylpentan-1-amine
CID 79915623
1-(1-oxaspiro[5.5]undecan-4-yl)-N-propylpentan-1-amine
CID 79911364
N-[oxan-4-yl(6-oxaspiro[4.5]decan-9-yl)methyl]propan-1-amine
CID 79910518
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-ethyl-4-methylpentan-1-amine
CID 79915050
N-[1-(5-oxaspiro[3.5]nonan-8-yl)-2-propoxyethyl]propan-1-amine
CID 79914384

Frequently Asked Questions

What is the IUPAC name of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-propylbut-3-en-1-amine?
The IUPAC name of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-propylbut-3-en-1-amine (CID 116661007) is 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-propylbut-3-en-1-amine.
What is the SMILES notation for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-propylbut-3-en-1-amine?
The canonical SMILES for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-propylbut-3-en-1-amine is C=CCC(NCCC)C1CCOC2(CCOCC2)C1.
What is the InChIKey of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-propylbut-3-en-1-amine?
The InChIKey is IVGSSLCQTSOVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2/c1-3-5-15(17-9-4-2)14-6-10-19-16(13-14)7-11-18-12-8-16/h3,14-15,17H,1,4-13H2,2H3.
What are the key properties of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-propylbut-3-en-1-amine?
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-propylbut-3-en-1-amine has a molecular weight of 267.41 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-propylbut-3-en-1-amine is sourced from PubChem (CID 116661007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).