2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-6-methylbenzonitrile

C16H20N2O2 — CID 107803622

IUPAC2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-6-methylbenzonitrile
SMILESCc1cccc(NC2CCC3(CC2)OCCO3)c1C#N
InChIInChI=1S/C16H20N2O2/c1-12-3-2-4-15(14(12)11-17)18-13-5-7-16(8-6-13)19-9-10-20-16/h2-4,13,18H,5-10H2,1H3
InChIKeyFPQTVTKQRJCOKW-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.96
Rot. Bonds2

About 2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-6-methylbenzonitrile

2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-6-methylbenzonitrile (PubChem CID 107803622) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-6-methylbenzonitrile.

Molecular Properties

Compound Name2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-6-methylbenzonitrile
PubChem CID107803622
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-6-methylbenzonitrile
SMILESCc1cccc(NC2CCC3(CC2)OCCO3)c1C#N
InChIInChI=1S/C16H20N2O2/c1-12-3-2-4-15(14(12)11-17)18-13-5-7-16(8-6-13)19-9-10-20-16/h2-4,13,18H,5-10H2,1H3
InChIKeyFPQTVTKQRJCOKW-UHFFFAOYSA-N
XLogP2.96
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-6-(thian-4-ylamino)benzonitrile
CID 107803426
N-(3-bromo-2-methylphenyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 104791123
2-methyl-6-[[3-(2-methylphenyl)cyclobutyl]amino]benzonitrile
CID 107803329
2-methyl-6-[(3,3,5,5-tetramethylcyclohexyl)amino]benzonitrile
CID 107803202
N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylpyridin-3-amine
CID 79042500
2-[(3-methoxycyclohexyl)amino]-6-methylbenzonitrile
CID 114002933
3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-2,6-dimethylphenol
CID 43741833
2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-6-fluorophenol
CID 171811425
2-[[3-(2-chlorophenyl)cyclobutyl]amino]-6-methylbenzonitrile
CID 107803326
2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-6-methylbenzonitrile
CID 107804318
2-methyl-6-[[2-(trifluoromethyl)cyclohexyl]amino]benzonitrile
CID 107803664
N-(2-cyano-3-methylphenyl)-2-(cyclopropylamino)acetamide
CID 107805022

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-6-methylbenzonitrile?
The IUPAC name of 2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-6-methylbenzonitrile (CID 107803622) is 2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-6-methylbenzonitrile.
What is the SMILES notation for 2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-6-methylbenzonitrile?
The canonical SMILES for 2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-6-methylbenzonitrile is Cc1cccc(NC2CCC3(CC2)OCCO3)c1C#N.
What is the InChIKey of 2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-6-methylbenzonitrile?
The InChIKey is FPQTVTKQRJCOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-12-3-2-4-15(14(12)11-17)18-13-5-7-16(8-6-13)19-9-10-20-16/h2-4,13,18H,5-10H2,1H3.
What are the key properties of 2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-6-methylbenzonitrile?
2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-6-methylbenzonitrile has a molecular weight of 272.35 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-6-methylbenzonitrile is sourced from PubChem (CID 107803622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).