2-chloro-6-(piperidin-2-ylmethylamino)benzonitrile

C13H16ClN3 — CID 62497677

IUPAC2-chloro-6-(piperidin-2-ylmethylamino)benzonitrile
SMILESN#Cc1c(Cl)cccc1NCC1CCCCN1
InChIInChI=1S/C13H16ClN3/c14-12-5-3-6-13(11(12)8-15)17-9-10-4-1-2-7-16-10/h3,5-6,10,16-17H,1-2,4,7,9H2
InChIKeyTVXBJCDJXJBKGE-UHFFFAOYSA-N
MW249.74 g/mol
LogP2.77
Rot. Bonds3

About 2-chloro-6-(piperidin-2-ylmethylamino)benzonitrile

2-chloro-6-(piperidin-2-ylmethylamino)benzonitrile (PubChem CID 62497677) has the molecular formula C13H16ClN3 and a molecular weight of 249.74 g/mol. Its IUPAC name is 2-chloro-6-(piperidin-2-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name2-chloro-6-(piperidin-2-ylmethylamino)benzonitrile
PubChem CID62497677
Molecular FormulaC13H16ClN3
Molecular Weight249.74 g/mol
Exact Mass249.10
IUPAC Name2-chloro-6-(piperidin-2-ylmethylamino)benzonitrile
SMILESN#Cc1c(Cl)cccc1NCC1CCCCN1
InChIInChI=1S/C13H16ClN3/c14-12-5-3-6-13(11(12)8-15)17-9-10-4-1-2-7-16-10/h3,5-6,10,16-17H,1-2,4,7,9H2
InChIKeyTVXBJCDJXJBKGE-UHFFFAOYSA-N
XLogP2.77
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-6-(2-pyrrolidin-2-ylethylamino)benzonitrile
CID 114794369
2,6-dichloro-N-(piperidin-2-ylmethyl)aniline
CID 106634051
2-methylsulfanyl-6-(pyrrolidin-2-ylmethylamino)benzonitrile
CID 113385999
2-chloro-6-(thian-2-ylmethylamino)benzonitrile
CID 80601183
2-chloro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
CID 106024724
2-chloro-6-(2-piperidin-3-ylethylamino)benzonitrile
CID 63629760
2-chloro-4-methyl-N-(piperidin-2-ylmethyl)aniline
CID 106633070
2-chloro-6-(2-piperidin-4-yloxyethylamino)benzonitrile
CID 63870686
2-fluoro-6-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile
CID 104972838
2-chloro-6-(3-piperidin-4-yloxypropylamino)benzonitrile
CID 63871017
2-methyl-6-(1-piperidin-2-ylpropan-2-ylamino)benzonitrile
CID 107803271
2-chloro-N-(piperidin-2-ylmethyl)-4-(trifluoromethyl)aniline
CID 106633355

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(piperidin-2-ylmethylamino)benzonitrile?
The IUPAC name of 2-chloro-6-(piperidin-2-ylmethylamino)benzonitrile (CID 62497677) is 2-chloro-6-(piperidin-2-ylmethylamino)benzonitrile.
What is the SMILES notation for 2-chloro-6-(piperidin-2-ylmethylamino)benzonitrile?
The canonical SMILES for 2-chloro-6-(piperidin-2-ylmethylamino)benzonitrile is N#Cc1c(Cl)cccc1NCC1CCCCN1.
What is the InChIKey of 2-chloro-6-(piperidin-2-ylmethylamino)benzonitrile?
The InChIKey is TVXBJCDJXJBKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c14-12-5-3-6-13(11(12)8-15)17-9-10-4-1-2-7-16-10/h3,5-6,10,16-17H,1-2,4,7,9H2.
What are the key properties of 2-chloro-6-(piperidin-2-ylmethylamino)benzonitrile?
2-chloro-6-(piperidin-2-ylmethylamino)benzonitrile has a molecular weight of 249.74 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(piperidin-2-ylmethylamino)benzonitrile is sourced from PubChem (CID 62497677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).