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

C13H17NO2 — CID 174559915

IUPACN-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]ethanamine
SMILESCCNC(C1=CC=CCC1)C1=COC=CO1
InChIInChI=1S/C13H17NO2/c1-2-14-13(11-6-4-3-5-7-11)12-10-15-8-9-16-12/h3-4,6,8-10,13-14H,2,5,7H2,1H3
InChIKeyYPAPEJFHFNXFRT-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.60
Rot. Bonds4

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

N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]ethanamine (PubChem CID 174559915) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]ethanamine
PubChem CID174559915
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC NameN-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]ethanamine
SMILESCCNC(C1=CC=CCC1)C1=COC=CO1
InChIInChI=1S/C13H17NO2/c1-2-14-13(11-6-4-3-5-7-11)12-10-15-8-9-16-12/h3-4,6,8-10,13-14H,2,5,7H2,1H3
InChIKeyYPAPEJFHFNXFRT-UHFFFAOYSA-N
XLogP2.60
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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]ethanamine?
The IUPAC name of N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]ethanamine (CID 174559915) is N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]ethanamine?
The canonical SMILES for N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]ethanamine is CCNC(C1=CC=CCC1)C1=COC=CO1.
What is the InChIKey of N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]ethanamine?
The InChIKey is YPAPEJFHFNXFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-14-13(11-6-4-3-5-7-11)12-10-15-8-9-16-12/h3-4,6,8-10,13-14H,2,5,7H2,1H3.
What are the key properties of N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]ethanamine?
N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]ethanamine has a molecular weight of 219.28 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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]ethanamine is sourced from PubChem (CID 174559915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).