2-chloro-6-[3-(methylamino)piperidin-1-yl]benzonitrile

C13H16ClN3 — CID 62547970

IUPAC2-chloro-6-[3-(methylamino)piperidin-1-yl]benzonitrile
SMILESCNC1CCCN(c2cccc(Cl)c2C#N)C1
InChIInChI=1S/C13H16ClN3/c1-16-10-4-3-7-17(9-10)13-6-2-5-12(14)11(13)8-15/h2,5-6,10,16H,3-4,7,9H2,1H3
InChIKeyLDTJXHVJLDDIPS-UHFFFAOYSA-N
MW249.74 g/mol
LogP2.40
Rot. Bonds2

About 2-chloro-6-[3-(methylamino)piperidin-1-yl]benzonitrile

2-chloro-6-[3-(methylamino)piperidin-1-yl]benzonitrile (PubChem CID 62547970) has the molecular formula C13H16ClN3 and a molecular weight of 249.74 g/mol. Its IUPAC name is 2-chloro-6-[3-(methylamino)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[3-(methylamino)piperidin-1-yl]benzonitrile
PubChem CID62547970
Molecular FormulaC13H16ClN3
Molecular Weight249.74 g/mol
Exact Mass249.10
IUPAC Name2-chloro-6-[3-(methylamino)piperidin-1-yl]benzonitrile
SMILESCNC1CCCN(c2cccc(Cl)c2C#N)C1
InChIInChI=1S/C13H16ClN3/c1-16-10-4-3-7-17(9-10)13-6-2-5-12(14)11(13)8-15/h2,5-6,10,16H,3-4,7,9H2,1H3
InChIKeyLDTJXHVJLDDIPS-UHFFFAOYSA-N
XLogP2.40
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[3-(methylamino)piperidin-1-yl]benzonitrile?
The IUPAC name of 2-chloro-6-[3-(methylamino)piperidin-1-yl]benzonitrile (CID 62547970) is 2-chloro-6-[3-(methylamino)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-6-[3-(methylamino)piperidin-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-6-[3-(methylamino)piperidin-1-yl]benzonitrile is CNC1CCCN(c2cccc(Cl)c2C#N)C1.
What is the InChIKey of 2-chloro-6-[3-(methylamino)piperidin-1-yl]benzonitrile?
The InChIKey is LDTJXHVJLDDIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-16-10-4-3-7-17(9-10)13-6-2-5-12(14)11(13)8-15/h2,5-6,10,16H,3-4,7,9H2,1H3.
What are the key properties of 2-chloro-6-[3-(methylamino)piperidin-1-yl]benzonitrile?
2-chloro-6-[3-(methylamino)piperidin-1-yl]benzonitrile has a molecular weight of 249.74 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[3-(methylamino)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 62547970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).