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

C12H15NO2 — CID 91457481

IUPAC1-cyclohexa-1,3-dien-1-yl-N-(1,4-dioxin-2-ylmethyl)methanamine
SMILESC1=CCCC(CNCC2=COC=CO2)=C1
InChIInChI=1S/C12H15NO2/c1-2-4-11(5-3-1)8-13-9-12-10-14-6-7-15-12/h1-2,4,6-7,10,13H,3,5,8-9H2
InChIKeyNVTHLVJJXFEJLS-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.21
Rot. Bonds4

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

1-cyclohexa-1,3-dien-1-yl-N-(1,4-dioxin-2-ylmethyl)methanamine (PubChem CID 91457481) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 1-cyclohexa-1,3-dien-1-yl-N-(1,4-dioxin-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-cyclohexa-1,3-dien-1-yl-N-(1,4-dioxin-2-ylmethyl)methanamine
PubChem CID91457481
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name1-cyclohexa-1,3-dien-1-yl-N-(1,4-dioxin-2-ylmethyl)methanamine
SMILESC1=CCCC(CNCC2=COC=CO2)=C1
InChIInChI=1S/C12H15NO2/c1-2-4-11(5-3-1)8-13-9-12-10-14-6-7-15-12/h1-2,4,6-7,10,13H,3,5,8-9H2
InChIKeyNVTHLVJJXFEJLS-UHFFFAOYSA-N
XLogP2.21
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-methylmethanamine
CID 57479931
N-(1,4-dioxin-2-ylmethyl)cyclohexa-1,3-dien-1-amine
CID 66727559
N-(cyclohexa-1,3-dien-1-ylmethyl)-2-methoxyethanamine
CID 89311458
ethane;(2Z)-2-methoxy-N-[(2-methylcyclohexen-1-yl)methyl]penta-2,4-dien-1-amine
CID 141803433
ethane;4-[(3E,5E)-6-methoxyhexa-1,3,5-trien-3-yl]-1,2,3,6-tetrahydropyridine
CID 142929004
2,3,4,5,8,9-Hexahydro-1,4-benzoxazepine
CID 144056686
2,3,4,5,6,7-Hexahydro-1,4-benzoxazepine
CID 166982955
N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]ethanamine
CID 174559915
(2Z)-2-methoxy-N-[(2-methylcyclohexen-1-yl)methyl]penta-2,4-dien-1-amine
CID 141803434
4-[(3E,5E)-6-methoxyhexa-1,3,5-trien-3-yl]-1,2,3,6-tetrahydropyridine
CID 142929005

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,3-dien-1-yl-N-(1,4-dioxin-2-ylmethyl)methanamine?
The IUPAC name of 1-cyclohexa-1,3-dien-1-yl-N-(1,4-dioxin-2-ylmethyl)methanamine (CID 91457481) is 1-cyclohexa-1,3-dien-1-yl-N-(1,4-dioxin-2-ylmethyl)methanamine.
What is the SMILES notation for 1-cyclohexa-1,3-dien-1-yl-N-(1,4-dioxin-2-ylmethyl)methanamine?
The canonical SMILES for 1-cyclohexa-1,3-dien-1-yl-N-(1,4-dioxin-2-ylmethyl)methanamine is C1=CCCC(CNCC2=COC=CO2)=C1.
What is the InChIKey of 1-cyclohexa-1,3-dien-1-yl-N-(1,4-dioxin-2-ylmethyl)methanamine?
The InChIKey is NVTHLVJJXFEJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-2-4-11(5-3-1)8-13-9-12-10-14-6-7-15-12/h1-2,4,6-7,10,13H,3,5,8-9H2.
What are the key properties of 1-cyclohexa-1,3-dien-1-yl-N-(1,4-dioxin-2-ylmethyl)methanamine?
1-cyclohexa-1,3-dien-1-yl-N-(1,4-dioxin-2-ylmethyl)methanamine has a molecular weight of 205.26 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,3-dien-1-yl-N-(1,4-dioxin-2-ylmethyl)methanamine is sourced from PubChem (CID 91457481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).