4-cyclohexa-1,3-dien-1-yl-3-(1,4-dioxin-2-yl)butan-1-amine

C14H19NO2 — CID 91534886

IUPAC4-cyclohexa-1,3-dien-1-yl-3-(1,4-dioxin-2-yl)butan-1-amine
SMILESNCCC(CC1=CC=CCC1)C1=COC=CO1
InChIInChI=1S/C14H19NO2/c15-7-6-13(14-11-16-8-9-17-14)10-12-4-2-1-3-5-12/h1-2,4,8-9,11,13H,3,5-7,10,15H2
InChIKeyUKHOKAPNADQGCH-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.98
Rot. Bonds5

About 4-cyclohexa-1,3-dien-1-yl-3-(1,4-dioxin-2-yl)butan-1-amine

4-cyclohexa-1,3-dien-1-yl-3-(1,4-dioxin-2-yl)butan-1-amine (PubChem CID 91534886) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 4-cyclohexa-1,3-dien-1-yl-3-(1,4-dioxin-2-yl)butan-1-amine.

Molecular Properties

Compound Name4-cyclohexa-1,3-dien-1-yl-3-(1,4-dioxin-2-yl)butan-1-amine
PubChem CID91534886
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name4-cyclohexa-1,3-dien-1-yl-3-(1,4-dioxin-2-yl)butan-1-amine
SMILESNCCC(CC1=CC=CCC1)C1=COC=CO1
InChIInChI=1S/C14H19NO2/c15-7-6-13(14-11-16-8-9-17-14)10-12-4-2-1-3-5-12/h1-2,4,8-9,11,13H,3,5-7,10,15H2
InChIKeyUKHOKAPNADQGCH-UHFFFAOYSA-N
XLogP2.98
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-Oxatricyclo[9.4.0.01,6]pentadeca-3,5,8,10-tetraen-14-yl)ethanamine
CID 54044857
5-[6-(Cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-methylpentan-1-amine
CID 57057151
3-Cyclohexa-1,3-dien-1-yl-3-(1,4-dioxin-2-yl)propan-1-amine
CID 69136576
2-(7-Oxatricyclo[9.4.0.01,6]pentadeca-3,5,8,10-tetraen-14-yl)ethanamine;hydrochloride
CID 69474934
2-(3,10-Dimethoxy-4-tricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9,11-pentaenyl)ethanamine
CID 88193746
2-(7-Methoxy-8,8a-dihydronaphthalen-1-yl)ethanamine
CID 89509531
2-(7-Methoxy-3,4,8,8a-tetrahydronaphthalen-1-yl)ethanamine
CID 123461500
Methoxy-(3-penta-2,4-dien-2-ylcyclohexyl)methanamine
CID 123619546
3-[5-(Cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]butan-1-amine
CID 130373131
(2R)-3-[5-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]-2-methylpropan-1-amine
CID 130373329
(4E,6E)-4-ethylidene-6-methoxy-3-propylnona-6,8-dien-1-amine
CID 144319518
(E,2R,6R)-7-methoxy-2-(5-methoxy-2-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-6-methylhept-4-en-1-amine
CID 163975824

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,3-dien-1-yl-3-(1,4-dioxin-2-yl)butan-1-amine?
The IUPAC name of 4-cyclohexa-1,3-dien-1-yl-3-(1,4-dioxin-2-yl)butan-1-amine (CID 91534886) is 4-cyclohexa-1,3-dien-1-yl-3-(1,4-dioxin-2-yl)butan-1-amine.
What is the SMILES notation for 4-cyclohexa-1,3-dien-1-yl-3-(1,4-dioxin-2-yl)butan-1-amine?
The canonical SMILES for 4-cyclohexa-1,3-dien-1-yl-3-(1,4-dioxin-2-yl)butan-1-amine is NCCC(CC1=CC=CCC1)C1=COC=CO1.
What is the InChIKey of 4-cyclohexa-1,3-dien-1-yl-3-(1,4-dioxin-2-yl)butan-1-amine?
The InChIKey is UKHOKAPNADQGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c15-7-6-13(14-11-16-8-9-17-14)10-12-4-2-1-3-5-12/h1-2,4,8-9,11,13H,3,5-7,10,15H2.
What are the key properties of 4-cyclohexa-1,3-dien-1-yl-3-(1,4-dioxin-2-yl)butan-1-amine?
4-cyclohexa-1,3-dien-1-yl-3-(1,4-dioxin-2-yl)butan-1-amine has a molecular weight of 233.31 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,3-dien-1-yl-3-(1,4-dioxin-2-yl)butan-1-amine is sourced from PubChem (CID 91534886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).