3-chloro-4-[(2,3-dimethylpiperidin-1-yl)methyl]benzonitrile

C15H19ClN2 — CID 113425611

IUPAC3-chloro-4-[(2,3-dimethylpiperidin-1-yl)methyl]benzonitrile
SMILESCC1CCCN(Cc2ccc(C#N)cc2Cl)C1C
InChIInChI=1S/C15H19ClN2/c1-11-4-3-7-18(12(11)2)10-14-6-5-13(9-17)8-15(14)16/h5-6,8,11-12H,3-4,7,10H2,1-2H3
InChIKeyQHXGWGWMKPXROT-UHFFFAOYSA-N
MW262.78 g/mol
LogP3.83
Rot. Bonds2

About 3-chloro-4-[(2,3-dimethylpiperidin-1-yl)methyl]benzonitrile

3-chloro-4-[(2,3-dimethylpiperidin-1-yl)methyl]benzonitrile (PubChem CID 113425611) has the molecular formula C15H19ClN2 and a molecular weight of 262.78 g/mol. Its IUPAC name is 3-chloro-4-[(2,3-dimethylpiperidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2,3-dimethylpiperidin-1-yl)methyl]benzonitrile
PubChem CID113425611
Molecular FormulaC15H19ClN2
Molecular Weight262.78 g/mol
Exact Mass262.12
IUPAC Name3-chloro-4-[(2,3-dimethylpiperidin-1-yl)methyl]benzonitrile
SMILESCC1CCCN(Cc2ccc(C#N)cc2Cl)C1C
InChIInChI=1S/C15H19ClN2/c1-11-4-3-7-18(12(11)2)10-14-6-5-13(9-17)8-15(14)16/h5-6,8,11-12H,3-4,7,10H2,1-2H3
InChIKeyQHXGWGWMKPXROT-UHFFFAOYSA-N
XLogP3.83
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2,3-dimethylpiperidin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(2,3-dimethylpiperidin-1-yl)methyl]benzonitrile (CID 113425611) is 3-chloro-4-[(2,3-dimethylpiperidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(2,3-dimethylpiperidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(2,3-dimethylpiperidin-1-yl)methyl]benzonitrile is CC1CCCN(Cc2ccc(C#N)cc2Cl)C1C.
What is the InChIKey of 3-chloro-4-[(2,3-dimethylpiperidin-1-yl)methyl]benzonitrile?
The InChIKey is QHXGWGWMKPXROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2/c1-11-4-3-7-18(12(11)2)10-14-6-5-13(9-17)8-15(14)16/h5-6,8,11-12H,3-4,7,10H2,1-2H3.
What are the key properties of 3-chloro-4-[(2,3-dimethylpiperidin-1-yl)methyl]benzonitrile?
3-chloro-4-[(2,3-dimethylpiperidin-1-yl)methyl]benzonitrile has a molecular weight of 262.78 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2,3-dimethylpiperidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 113425611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).