3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine

C22H25NO2 — CID 91215477

IUPAC3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine
SMILESCN(C)C1CC(C2=COC=C(CC3=CC=CCC3)O2)c2ccccc21
InChIInChI=1S/C22H25NO2/c1-23(2)21-13-20(18-10-6-7-11-19(18)21)22-15-24-14-17(25-22)12-16-8-4-3-5-9-16/h3-4,6-8,10-11,14-15,20-21H,5,9,12-13H2,1-2H3
InChIKeyMBFNFSPZVGFNKI-UHFFFAOYSA-N
MW335.45 g/mol
LogP5.17
Rot. Bonds4

About 3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine

3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine (PubChem CID 91215477) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound Name3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine
PubChem CID91215477
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine
SMILESCN(C)C1CC(C2=COC=C(CC3=CC=CCC3)O2)c2ccccc21
InChIInChI=1S/C22H25NO2/c1-23(2)21-13-20(18-10-6-7-11-19(18)21)22-15-24-14-17(25-22)12-16-8-4-3-5-9-16/h3-4,6-8,10-11,14-15,20-21H,5,9,12-13H2,1-2H3
InChIKeyMBFNFSPZVGFNKI-UHFFFAOYSA-N
XLogP5.17
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.45
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4aS,6R,7aS)-N-benzyl-N-methyl-7a-phenyl-3-propan-2-yl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyran-6-amine
CID 132465866
(4aS,6S,7aS)-N-benzyl-N-methyl-7a-phenyl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyran-6-amine
CID 134787045
3-(methoxymethyl)-N-prop-2-ynyl-N-trityl-2,3-dihydro-1H-inden-1-amine
CID 59132823
3-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine
CID 69204335
1-[2-(oxan-2-yl)-2,3-dihydro-1H-inden-1-yl]piperidine
CID 91156879
(1S,3S)-3-(5H-1,3-benzodioxin-6-yl)-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine
CID 10171716
(1S,3R)-3-(5H-1,3-benzodioxin-6-yl)-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine
CID 10286258
(1R,6R,7R,11R)-9-ethoxy-N,N-dimethyl-11-(3-methylphenyl)tricyclo[5.2.2.01,6]undec-8-en-7-amine
CID 11244264
(1R,6R,7R,11R)-9-ethoxy-N,N-dimethyl-11-phenyltricyclo[5.2.2.01,6]undec-8-en-7-amine
CID 11335925
(1R,6R,7R,11R)-9-ethoxy-N,N-dimethyl-11-(4-methylphenyl)tricyclo[5.2.2.01,6]undec-8-en-7-amine
CID 11738883
(1S,6S,7S,11R)-9-ethoxy-N,N-dimethyl-11-(3-methylphenyl)tricyclo[5.2.2.01,6]undec-8-en-7-amine
CID 23231298
(1S,6S,7S,11R)-9-ethoxy-N,N-dimethyl-11-(4-methylphenyl)tricyclo[5.2.2.01,6]undec-8-en-7-amine
CID 23281192

Frequently Asked Questions

What is the IUPAC name of 3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of 3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine (CID 91215477) is 3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for 3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for 3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine is CN(C)C1CC(C2=COC=C(CC3=CC=CCC3)O2)c2ccccc21.
What is the InChIKey of 3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine?
The InChIKey is MBFNFSPZVGFNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2/c1-23(2)21-13-20(18-10-6-7-11-19(18)21)22-15-24-14-17(25-22)12-16-8-4-3-5-9-16/h3-4,6-8,10-11,14-15,20-21H,5,9,12-13H2,1-2H3.
What are the key properties of 3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine?
3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine has a molecular weight of 335.45 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 91215477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).