1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,3-dimethylpiperidine-2-carbonitrile

C17H22N2O2 — CID 119035864

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,3-dimethylpiperidine-2-carbonitrile
SMILESCC1(C)CCCN(Cc2ccc3c(c2)OCCO3)C1C#N
InChIInChI=1S/C17H22N2O2/c1-17(2)6-3-7-19(16(17)11-18)12-13-4-5-14-15(10-13)21-9-8-20-14/h4-5,10,16H,3,6-9,12H2,1-2H3
InChIKeyMYJBYPOQMKCBNV-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.97
Rot. Bonds2

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,3-dimethylpiperidine-2-carbonitrile

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,3-dimethylpiperidine-2-carbonitrile (PubChem CID 119035864) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,3-dimethylpiperidine-2-carbonitrile.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,3-dimethylpiperidine-2-carbonitrile
PubChem CID119035864
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,3-dimethylpiperidine-2-carbonitrile
SMILESCC1(C)CCCN(Cc2ccc3c(c2)OCCO3)C1C#N
InChIInChI=1S/C17H22N2O2/c1-17(2)6-3-7-19(16(17)11-18)12-13-4-5-14-15(10-13)21-9-8-20-14/h4-5,10,16H,3,6-9,12H2,1-2H3
InChIKeyMYJBYPOQMKCBNV-UHFFFAOYSA-N
XLogP2.97
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine-4-carbonitrile
CID 119103462
(1R)-1-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-2-yl]ethanol
CID 95354319
3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]propan-1-ol
CID 111462081
1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpyrrolidine-3-carbonitrile
CID 117017174
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83064368
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79383581
2-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-1,4-dimethylimidazole
CID 124958367
4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-2-methylpyrimidine
CID 110103816
1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpiperidine
CID 46889878
(5S,10R)-9-(1,3-benzodioxol-5-ylmethyl)-10-ethyl-1,9-diazaspiro[4.5]decan-2-one
CID 97392428
(1S,5R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154817174
(5S,10S)-9-(1,3-benzodioxol-5-ylmethyl)-10-ethyl-1,9-diazaspiro[4.5]decan-2-one
CID 97386039

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,3-dimethylpiperidine-2-carbonitrile?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,3-dimethylpiperidine-2-carbonitrile (CID 119035864) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,3-dimethylpiperidine-2-carbonitrile.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,3-dimethylpiperidine-2-carbonitrile?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,3-dimethylpiperidine-2-carbonitrile is CC1(C)CCCN(Cc2ccc3c(c2)OCCO3)C1C#N.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,3-dimethylpiperidine-2-carbonitrile?
The InChIKey is MYJBYPOQMKCBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-17(2)6-3-7-19(16(17)11-18)12-13-4-5-14-15(10-13)21-9-8-20-14/h4-5,10,16H,3,6-9,12H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,3-dimethylpiperidine-2-carbonitrile?
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,3-dimethylpiperidine-2-carbonitrile has a molecular weight of 286.38 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,3-dimethylpiperidine-2-carbonitrile is sourced from PubChem (CID 119035864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).