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

C15H20N2O2 — CID 68747443

IUPACN-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]pyrrolidin-3-amine
SMILESC1=CCCC(C(NC2CCNC2)C2=COC=CO2)=C1
InChIInChI=1S/C15H20N2O2/c1-2-4-12(5-3-1)15(14-11-18-8-9-19-14)17-13-6-7-16-10-13/h1-2,4,8-9,11,13,15-17H,3,5-7,10H2
InChIKeyZDDONGDJSLIMLQ-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.94
Rot. Bonds4

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

N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]pyrrolidin-3-amine (PubChem CID 68747443) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound NameN-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]pyrrolidin-3-amine
PubChem CID68747443
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC NameN-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]pyrrolidin-3-amine
SMILESC1=CCCC(C(NC2CCNC2)C2=COC=CO2)=C1
InChIInChI=1S/C15H20N2O2/c1-2-4-12(5-3-1)15(14-11-18-8-9-19-14)17-13-6-7-16-10-13/h1-2,4,8-9,11,13,15-17H,3,5-7,10H2
InChIKeyZDDONGDJSLIMLQ-UHFFFAOYSA-N
XLogP1.94
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]pyrrolidin-3-amine?
The IUPAC name of N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]pyrrolidin-3-amine (CID 68747443) is N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]pyrrolidin-3-amine?
The canonical SMILES for N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]pyrrolidin-3-amine is C1=CCCC(C(NC2CCNC2)C2=COC=CO2)=C1.
What is the InChIKey of N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]pyrrolidin-3-amine?
The InChIKey is ZDDONGDJSLIMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-2-4-12(5-3-1)15(14-11-18-8-9-19-14)17-13-6-7-16-10-13/h1-2,4,8-9,11,13,15-17H,3,5-7,10H2.
What are the key properties of N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]pyrrolidin-3-amine?
N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]pyrrolidin-3-amine has a molecular weight of 260.34 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 68747443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).