N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]pyrrolidin-3-amine

C16H22N2O2 — CID 91259682

IUPACN-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]pyrrolidin-3-amine
SMILESC1=CCCC(CC(NC2CCNC2)C2=COC=CO2)=C1
InChIInChI=1S/C16H22N2O2/c1-2-4-13(5-3-1)10-15(16-12-19-8-9-20-16)18-14-6-7-17-11-14/h1-2,4,8-9,12,14-15,17-18H,3,5-7,10-11H2
InChIKeyXJVBRRTWUKPUKN-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.33
Rot. Bonds5

About N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]pyrrolidin-3-amine

N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]pyrrolidin-3-amine (PubChem CID 91259682) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]pyrrolidin-3-amine.

Molecular Properties

Compound NameN-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]pyrrolidin-3-amine
PubChem CID91259682
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC NameN-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]pyrrolidin-3-amine
SMILESC1=CCCC(CC(NC2CCNC2)C2=COC=CO2)=C1
InChIInChI=1S/C16H22N2O2/c1-2-4-13(5-3-1)10-15(16-12-19-8-9-20-16)18-14-6-7-17-11-14/h1-2,4,8-9,12,14-15,17-18H,3,5-7,10-11H2
InChIKeyXJVBRRTWUKPUKN-UHFFFAOYSA-N
XLogP2.33
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]pyrrolidin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[Cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperazine
CID 68527248
N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine
CID 68668840
1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-(1,2,3,6-tetrahydropyridin-5-ylmethyl)methanamine
CID 68746131
N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]pyrrolidin-3-amine
CID 68747443
N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-N-methylpiperidin-4-amine
CID 90941848
2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-(piperidin-3-ylmethyl)ethanamine
CID 90967186
2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-(1,2,3,6-tetrahydropyridin-5-ylmethyl)ethanamine
CID 91214620
1-[2-Cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]piperazine
CID 91338905
2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]ethanamine
CID 91390198
2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-methylethanamine
CID 91511846

Frequently Asked Questions

What is the IUPAC name of N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]pyrrolidin-3-amine?
The IUPAC name of N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]pyrrolidin-3-amine (CID 91259682) is N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]pyrrolidin-3-amine.
What is the SMILES notation for N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]pyrrolidin-3-amine?
The canonical SMILES for N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]pyrrolidin-3-amine is C1=CCCC(CC(NC2CCNC2)C2=COC=CO2)=C1.
What is the InChIKey of N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]pyrrolidin-3-amine?
The InChIKey is XJVBRRTWUKPUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-2-4-13(5-3-1)10-15(16-12-19-8-9-20-16)18-14-6-7-17-11-14/h1-2,4,8-9,12,14-15,17-18H,3,5-7,10-11H2.
What are the key properties of N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]pyrrolidin-3-amine?
N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]pyrrolidin-3-amine has a molecular weight of 274.36 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]pyrrolidin-3-amine is sourced from PubChem (CID 91259682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).