5-chloro-2-(6-oxaspiro[4.5]decan-9-ylamino)benzonitrile

C16H19ClN2O — CID 133377675

IUPAC5-chloro-2-(6-oxaspiro[4.5]decan-9-ylamino)benzonitrile
SMILESN#Cc1cc(Cl)ccc1NC1CCOC2(CCCC2)C1
InChIInChI=1S/C16H19ClN2O/c17-13-3-4-15(12(9-13)11-18)19-14-5-8-20-16(10-14)6-1-2-7-16/h3-4,9,14,19H,1-2,5-8,10H2
InChIKeyIXTKGBHYFXTDIP-UHFFFAOYSA-N
MW290.79 g/mol
LogP4.12
Rot. Bonds2

About 5-chloro-2-(6-oxaspiro[4.5]decan-9-ylamino)benzonitrile

5-chloro-2-(6-oxaspiro[4.5]decan-9-ylamino)benzonitrile (PubChem CID 133377675) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is 5-chloro-2-(6-oxaspiro[4.5]decan-9-ylamino)benzonitrile.

Molecular Properties

Compound Name5-chloro-2-(6-oxaspiro[4.5]decan-9-ylamino)benzonitrile
PubChem CID133377675
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC Name5-chloro-2-(6-oxaspiro[4.5]decan-9-ylamino)benzonitrile
SMILESN#Cc1cc(Cl)ccc1NC1CCOC2(CCCC2)C1
InChIInChI=1S/C16H19ClN2O/c17-13-3-4-15(12(9-13)11-18)19-14-5-8-20-16(10-14)6-1-2-7-16/h3-4,9,14,19H,1-2,5-8,10H2
InChIKeyIXTKGBHYFXTDIP-UHFFFAOYSA-N
XLogP4.12
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-(5-oxaspiro[3.5]nonan-8-ylamino)benzonitrile
CID 79903296
N-(2-bromo-4-chlorophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 81270688
N-[4-chloro-2-(trifluoromethyl)phenyl]-5-oxaspiro[3.5]nonan-8-amine
CID 79901887
5-chloro-2-(cyclopropylamino)benzonitrile
CID 62494157
N-(4-chloro-2-fluorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79895581
N-(3-chloro-5-fluorophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 107365132
3,5-difluoro-4-(1-oxaspiro[5.5]undecan-4-ylamino)benzonitrile
CID 133377939
N-(4-chloro-2-iodophenyl)-2,6-dioxaspiro[4.5]decan-9-amine
CID 107634963
3-chloro-6-(6-oxaspiro[4.5]decan-9-ylamino)pyridine-2-carbonitrile
CID 84589069
N-(2,4-dimethylphenyl)-1-oxaspiro[5.5]undecan-4-amine
CID 79898292
N-(2,4-dinitrophenyl)-1-oxaspiro[5.5]undecan-4-amine
CID 133378052
N-(4-bromo-2-fluorophenyl)-5-oxaspiro[3.5]nonan-8-amine
CID 79897853

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(6-oxaspiro[4.5]decan-9-ylamino)benzonitrile?
The IUPAC name of 5-chloro-2-(6-oxaspiro[4.5]decan-9-ylamino)benzonitrile (CID 133377675) is 5-chloro-2-(6-oxaspiro[4.5]decan-9-ylamino)benzonitrile.
What is the SMILES notation for 5-chloro-2-(6-oxaspiro[4.5]decan-9-ylamino)benzonitrile?
The canonical SMILES for 5-chloro-2-(6-oxaspiro[4.5]decan-9-ylamino)benzonitrile is N#Cc1cc(Cl)ccc1NC1CCOC2(CCCC2)C1.
What is the InChIKey of 5-chloro-2-(6-oxaspiro[4.5]decan-9-ylamino)benzonitrile?
The InChIKey is IXTKGBHYFXTDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O/c17-13-3-4-15(12(9-13)11-18)19-14-5-8-20-16(10-14)6-1-2-7-16/h3-4,9,14,19H,1-2,5-8,10H2.
What are the key properties of 5-chloro-2-(6-oxaspiro[4.5]decan-9-ylamino)benzonitrile?
5-chloro-2-(6-oxaspiro[4.5]decan-9-ylamino)benzonitrile has a molecular weight of 290.79 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(6-oxaspiro[4.5]decan-9-ylamino)benzonitrile is sourced from PubChem (CID 133377675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).