4-(6-oxaspiro[4.5]decan-9-yl)-N-propylbut-3-en-1-amine

C16H29NO — CID 79907972

IUPAC4-(6-oxaspiro[4.5]decan-9-yl)-N-propylbut-3-en-1-amine
SMILESCCCNCCC=CC1CCOC2(CCCC2)C1
InChIInChI=1S/C16H29NO/c1-2-11-17-12-6-3-7-15-8-13-18-16(14-15)9-4-5-10-16/h3,7,15,17H,2,4-6,8-14H2,1H3
InChIKeyJXXHPMDVTTWNKW-UHFFFAOYSA-N
MW251.41 g/mol
LogP3.67
Rot. Bonds6

About 4-(6-oxaspiro[4.5]decan-9-yl)-N-propylbut-3-en-1-amine

4-(6-oxaspiro[4.5]decan-9-yl)-N-propylbut-3-en-1-amine (PubChem CID 79907972) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 4-(6-oxaspiro[4.5]decan-9-yl)-N-propylbut-3-en-1-amine.

Molecular Properties

Compound Name4-(6-oxaspiro[4.5]decan-9-yl)-N-propylbut-3-en-1-amine
PubChem CID79907972
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name4-(6-oxaspiro[4.5]decan-9-yl)-N-propylbut-3-en-1-amine
SMILESCCCNCCC=CC1CCOC2(CCCC2)C1
InChIInChI=1S/C16H29NO/c1-2-11-17-12-6-3-7-15-8-13-18-16(14-15)9-4-5-10-16/h3,7,15,17H,2,4-6,8-14H2,1H3
InChIKeyJXXHPMDVTTWNKW-UHFFFAOYSA-N
XLogP3.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(5-oxaspiro[3.5]nonan-8-yl)-1-(propylamino)propan-2-ol
CID 79907956
1-(6-oxaspiro[4.5]decan-9-yl)-2-(propylamino)ethanol
CID 79924322
N-[oxan-4-yl(6-oxaspiro[4.5]decan-9-yl)methyl]propan-1-amine
CID 79910518
4-methyl-4-(6-oxaspiro[4.5]decan-9-yl)-N-propylpentan-2-amine
CID 79923273
3-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-N-propylbutan-1-amine
CID 81023004
N-(6-oxaspiro[4.5]decan-9-ylmethyl)ethanamine
CID 79914759
9-(4-bromobut-1-enyl)-6-oxa-2-thiaspiro[4.5]decane
CID 79909580
N-butyl-1-oxaspiro[5.5]undecan-4-amine
CID 79897622
N-[2-(1,3-dioxolan-2-yl)-1-(6-oxaspiro[4.5]decan-9-yl)ethyl]propan-1-amine
CID 103547014
2-(6-oxaspiro[4.5]decan-9-yl)-N-propylcyclohexan-1-amine
CID 79920486
N-[cyclohexyl(6-oxaspiro[4.5]decan-9-yl)methyl]propan-1-amine
CID 79907861
9-deuterio-9-pentyl-6-oxaspiro[4.5]decane
CID 158282600

Frequently Asked Questions

What is the IUPAC name of 4-(6-oxaspiro[4.5]decan-9-yl)-N-propylbut-3-en-1-amine?
The IUPAC name of 4-(6-oxaspiro[4.5]decan-9-yl)-N-propylbut-3-en-1-amine (CID 79907972) is 4-(6-oxaspiro[4.5]decan-9-yl)-N-propylbut-3-en-1-amine.
What is the SMILES notation for 4-(6-oxaspiro[4.5]decan-9-yl)-N-propylbut-3-en-1-amine?
The canonical SMILES for 4-(6-oxaspiro[4.5]decan-9-yl)-N-propylbut-3-en-1-amine is CCCNCCC=CC1CCOC2(CCCC2)C1.
What is the InChIKey of 4-(6-oxaspiro[4.5]decan-9-yl)-N-propylbut-3-en-1-amine?
The InChIKey is JXXHPMDVTTWNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-2-11-17-12-6-3-7-15-8-13-18-16(14-15)9-4-5-10-16/h3,7,15,17H,2,4-6,8-14H2,1H3.
What are the key properties of 4-(6-oxaspiro[4.5]decan-9-yl)-N-propylbut-3-en-1-amine?
4-(6-oxaspiro[4.5]decan-9-yl)-N-propylbut-3-en-1-amine has a molecular weight of 251.41 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-oxaspiro[4.5]decan-9-yl)-N-propylbut-3-en-1-amine is sourced from PubChem (CID 79907972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).