3-(2,3-dihydro-1H-inden-5-yloxy)-1-(methylamino)cyclohexane-1-carbonitrile

C17H22N2O — CID 79625837

IUPAC3-(2,3-dihydro-1H-inden-5-yloxy)-1-(methylamino)cyclohexane-1-carbonitrile
SMILESCNC1(C#N)CCCC(Oc2ccc3c(c2)CCC3)C1
InChIInChI=1S/C17H22N2O/c1-19-17(12-18)9-3-6-16(11-17)20-15-8-7-13-4-2-5-14(13)10-15/h7-8,10,16,19H,2-6,9,11H2,1H3
InChIKeyOGPLGSXQKJWYKB-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.98
Rot. Bonds3

About 3-(2,3-dihydro-1H-inden-5-yloxy)-1-(methylamino)cyclohexane-1-carbonitrile

3-(2,3-dihydro-1H-inden-5-yloxy)-1-(methylamino)cyclohexane-1-carbonitrile (PubChem CID 79625837) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-inden-5-yloxy)-1-(methylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-inden-5-yloxy)-1-(methylamino)cyclohexane-1-carbonitrile
PubChem CID79625837
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name3-(2,3-dihydro-1H-inden-5-yloxy)-1-(methylamino)cyclohexane-1-carbonitrile
SMILESCNC1(C#N)CCCC(Oc2ccc3c(c2)CCC3)C1
InChIInChI=1S/C17H22N2O/c1-19-17(12-18)9-3-6-16(11-17)20-15-8-7-13-4-2-5-14(13)10-15/h7-8,10,16,19H,2-6,9,11H2,1H3
InChIKeyOGPLGSXQKJWYKB-UHFFFAOYSA-N
XLogP2.98
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-inden-5-yloxy)-1-(methylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3-(2,3-dihydro-1H-inden-5-yloxy)-1-(methylamino)cyclohexane-1-carbonitrile (CID 79625837) is 3-(2,3-dihydro-1H-inden-5-yloxy)-1-(methylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-(2,3-dihydro-1H-inden-5-yloxy)-1-(methylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-(2,3-dihydro-1H-inden-5-yloxy)-1-(methylamino)cyclohexane-1-carbonitrile is CNC1(C#N)CCCC(Oc2ccc3c(c2)CCC3)C1.
What is the InChIKey of 3-(2,3-dihydro-1H-inden-5-yloxy)-1-(methylamino)cyclohexane-1-carbonitrile?
The InChIKey is OGPLGSXQKJWYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-19-17(12-18)9-3-6-16(11-17)20-15-8-7-13-4-2-5-14(13)10-15/h7-8,10,16,19H,2-6,9,11H2,1H3.
What are the key properties of 3-(2,3-dihydro-1H-inden-5-yloxy)-1-(methylamino)cyclohexane-1-carbonitrile?
3-(2,3-dihydro-1H-inden-5-yloxy)-1-(methylamino)cyclohexane-1-carbonitrile has a molecular weight of 270.38 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-inden-5-yloxy)-1-(methylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79625837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).