4-chloro-2-(spiro[4.5]decan-8-ylamino)benzonitrile

C17H21ClN2 — CID 114817293

IUPAC4-chloro-2-(spiro[4.5]decan-8-ylamino)benzonitrile
SMILESN#Cc1ccc(Cl)cc1NC1CCC2(CCCC2)CC1
InChIInChI=1S/C17H21ClN2/c18-14-4-3-13(12-19)16(11-14)20-15-5-9-17(10-6-15)7-1-2-8-17/h3-4,11,15,20H,1-2,5-10H2
InChIKeyQDGBMWIRXKBONG-UHFFFAOYSA-N
MW288.82 g/mol
LogP5.13
Rot. Bonds2

About 4-chloro-2-(spiro[4.5]decan-8-ylamino)benzonitrile

4-chloro-2-(spiro[4.5]decan-8-ylamino)benzonitrile (PubChem CID 114817293) has the molecular formula C17H21ClN2 and a molecular weight of 288.82 g/mol. Its IUPAC name is 4-chloro-2-(spiro[4.5]decan-8-ylamino)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(spiro[4.5]decan-8-ylamino)benzonitrile
PubChem CID114817293
Molecular FormulaC17H21ClN2
Molecular Weight288.82 g/mol
Exact Mass288.14
IUPAC Name4-chloro-2-(spiro[4.5]decan-8-ylamino)benzonitrile
SMILESN#Cc1ccc(Cl)cc1NC1CCC2(CCCC2)CC1
InChIInChI=1S/C17H21ClN2/c18-14-4-3-13(12-19)16(11-14)20-15-5-9-17(10-6-15)7-1-2-8-17/h3-4,11,15,20H,1-2,5-10H2
InChIKeyQDGBMWIRXKBONG-UHFFFAOYSA-N
XLogP5.13
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.82
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-2-(thian-4-ylamino)benzonitrile
CID 43681711
5-bromo-2-(spiro[4.5]decan-8-ylamino)benzonitrile
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2-fluoro-5-(spiro[4.5]decan-8-ylamino)benzonitrile
CID 114817606
4-chloro-2-(5-oxaspiro[3.5]nonan-8-ylamino)benzonitrile
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2-[(4-tert-butylcycloheptyl)amino]-4-chlorobenzonitrile
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4-chloro-2-[(1-ethylpiperidin-4-yl)amino]benzonitrile
CID 43681516
5-chloro-2-(cyclopropylamino)benzonitrile
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4-chloro-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzonitrile
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4-chloro-2-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile
CID 43681600
4-chloro-2-[(1,2-dimethylpiperidin-4-yl)amino]benzonitrile
CID 79033920
4-chloro-2-[[1-(hydroxymethyl)cyclopentyl]amino]benzonitrile
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4-chloro-2-(1-cyclopentylethylamino)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(spiro[4.5]decan-8-ylamino)benzonitrile?
The IUPAC name of 4-chloro-2-(spiro[4.5]decan-8-ylamino)benzonitrile (CID 114817293) is 4-chloro-2-(spiro[4.5]decan-8-ylamino)benzonitrile.
What is the SMILES notation for 4-chloro-2-(spiro[4.5]decan-8-ylamino)benzonitrile?
The canonical SMILES for 4-chloro-2-(spiro[4.5]decan-8-ylamino)benzonitrile is N#Cc1ccc(Cl)cc1NC1CCC2(CCCC2)CC1.
What is the InChIKey of 4-chloro-2-(spiro[4.5]decan-8-ylamino)benzonitrile?
The InChIKey is QDGBMWIRXKBONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2/c18-14-4-3-13(12-19)16(11-14)20-15-5-9-17(10-6-15)7-1-2-8-17/h3-4,11,15,20H,1-2,5-10H2.
What are the key properties of 4-chloro-2-(spiro[4.5]decan-8-ylamino)benzonitrile?
4-chloro-2-(spiro[4.5]decan-8-ylamino)benzonitrile has a molecular weight of 288.82 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(spiro[4.5]decan-8-ylamino)benzonitrile is sourced from PubChem (CID 114817293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).