3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]benzonitrile

C17H22N2O — CID 102898003

IUPAC3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]benzonitrile
SMILESCN(CC1CCC2(CCCC2)O1)c1cccc(C#N)c1
InChIInChI=1S/C17H22N2O/c1-19(15-6-4-5-14(11-15)12-18)13-16-7-10-17(20-16)8-2-3-9-17/h4-6,11,16H,2-3,7-10,13H2,1H3
InChIKeyGBMIXHANGDWLEP-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.49
Rot. Bonds3

About 3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]benzonitrile

3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]benzonitrile (PubChem CID 102898003) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]benzonitrile.

Molecular Properties

Compound Name3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]benzonitrile
PubChem CID102898003
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]benzonitrile
SMILESCN(CC1CCC2(CCCC2)O1)c1cccc(C#N)c1
InChIInChI=1S/C17H22N2O/c1-19(15-6-4-5-14(11-15)12-18)13-16-7-10-17(20-16)8-2-3-9-17/h4-6,11,16H,2-3,7-10,13H2,1H3
InChIKeyGBMIXHANGDWLEP-UHFFFAOYSA-N
XLogP3.49
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-Hexyl-2-oxo-1,3-oxazolidin-3-yl)benzonitrile
CID 44155645
4-(5-Hexyl-2-oxooxazolidin-3-yl)benzonitrile
CID 44155747
2-(5-Hexyl-2-oxooxazolidin-3-yl)benzonitrile
CID 44155644
4-(3-Methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile
CID 118744934
4-[2-(Ethoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 11507660
4-[(2R)-2-(ethoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 11594566
3-Fluoro-5-(5-hexyl-2-oxo-1,3-oxazolidin-3-yl)benzonitrile
CID 44156746
N,N-dimethyl-3-[(1R)-1-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]cyclopent-2-en-1-yl]aniline
CID 24796165
2-Fluoro-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]benzonitrile
CID 56810039
4-[Ethyl(oxolan-2-ylmethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 61435565
4-[Ethyl(oxolan-2-ylmethyl)amino]-3-fluorobenzonitrile
CID 61435614
4-[Methyl(oxolan-2-ylmethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 61435758

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]benzonitrile?
The IUPAC name of 3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]benzonitrile (CID 102898003) is 3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]benzonitrile.
What is the SMILES notation for 3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]benzonitrile?
The canonical SMILES for 3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]benzonitrile is CN(CC1CCC2(CCCC2)O1)c1cccc(C#N)c1.
What is the InChIKey of 3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]benzonitrile?
The InChIKey is GBMIXHANGDWLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-19(15-6-4-5-14(11-15)12-18)13-16-7-10-17(20-16)8-2-3-9-17/h4-6,11,16H,2-3,7-10,13H2,1H3.
What are the key properties of 3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]benzonitrile?
3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]benzonitrile has a molecular weight of 270.38 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]benzonitrile is sourced from PubChem (CID 102898003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).