N-(1,4-dioxin-2-ylmethyl)cyclohexa-1,3-dien-1-amine

C11H13NO2 — CID 66727559

IUPACN-(1,4-dioxin-2-ylmethyl)cyclohexa-1,3-dien-1-amine
SMILESC1=CCCC(NCC2=COC=CO2)=C1
InChIInChI=1S/C11H13NO2/c1-2-4-10(5-3-1)12-8-11-9-13-6-7-14-11/h1-2,4,6-7,9,12H,3,5,8H2
InChIKeyDXDZRIDDRYGZEB-UHFFFAOYSA-N
MW191.23 g/mol
LogP2.17
Rot. Bonds3

About N-(1,4-dioxin-2-ylmethyl)cyclohexa-1,3-dien-1-amine

N-(1,4-dioxin-2-ylmethyl)cyclohexa-1,3-dien-1-amine (PubChem CID 66727559) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is N-(1,4-dioxin-2-ylmethyl)cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound NameN-(1,4-dioxin-2-ylmethyl)cyclohexa-1,3-dien-1-amine
PubChem CID66727559
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC NameN-(1,4-dioxin-2-ylmethyl)cyclohexa-1,3-dien-1-amine
SMILESC1=CCCC(NCC2=COC=CO2)=C1
InChIInChI=1S/C11H13NO2/c1-2-4-10(5-3-1)12-8-11-9-13-6-7-14-11/h1-2,4,6-7,9,12H,3,5,8H2
InChIKeyDXDZRIDDRYGZEB-UHFFFAOYSA-N
XLogP2.17
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxin-2-ylmethyl)cyclohexa-1,3-dien-1-amine?
The IUPAC name of N-(1,4-dioxin-2-ylmethyl)cyclohexa-1,3-dien-1-amine (CID 66727559) is N-(1,4-dioxin-2-ylmethyl)cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for N-(1,4-dioxin-2-ylmethyl)cyclohexa-1,3-dien-1-amine?
The canonical SMILES for N-(1,4-dioxin-2-ylmethyl)cyclohexa-1,3-dien-1-amine is C1=CCCC(NCC2=COC=CO2)=C1.
What is the InChIKey of N-(1,4-dioxin-2-ylmethyl)cyclohexa-1,3-dien-1-amine?
The InChIKey is DXDZRIDDRYGZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-2-4-10(5-3-1)12-8-11-9-13-6-7-14-11/h1-2,4,6-7,9,12H,3,5,8H2.
What are the key properties of N-(1,4-dioxin-2-ylmethyl)cyclohexa-1,3-dien-1-amine?
N-(1,4-dioxin-2-ylmethyl)cyclohexa-1,3-dien-1-amine has a molecular weight of 191.23 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxin-2-ylmethyl)cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 66727559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).