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

C14H18ClN3 — CID 79033920

IUPAC4-chloro-2-[(1,2-dimethylpiperidin-4-yl)amino]benzonitrile
SMILESCC1CC(Nc2cc(Cl)ccc2C#N)CCN1C
InChIInChI=1S/C14H18ClN3/c1-10-7-13(5-6-18(10)2)17-14-8-12(15)4-3-11(14)9-16/h3-4,8,10,13,17H,5-7H2,1-2H3
InChIKeyQZQLLSZCUOESOE-UHFFFAOYSA-N
MW263.77 g/mol
LogP3.11
Rot. Bonds2

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

4-chloro-2-[(1,2-dimethylpiperidin-4-yl)amino]benzonitrile (PubChem CID 79033920) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is 4-chloro-2-[(1,2-dimethylpiperidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(1,2-dimethylpiperidin-4-yl)amino]benzonitrile
PubChem CID79033920
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC Name4-chloro-2-[(1,2-dimethylpiperidin-4-yl)amino]benzonitrile
SMILESCC1CC(Nc2cc(Cl)ccc2C#N)CCN1C
InChIInChI=1S/C14H18ClN3/c1-10-7-13(5-6-18(10)2)17-14-8-12(15)4-3-11(14)9-16/h3-4,8,10,13,17H,5-7H2,1-2H3
InChIKeyQZQLLSZCUOESOE-UHFFFAOYSA-N
XLogP3.11
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(1,2-dimethylpiperidin-4-yl)amino]benzonitrile?
The IUPAC name of 4-chloro-2-[(1,2-dimethylpiperidin-4-yl)amino]benzonitrile (CID 79033920) is 4-chloro-2-[(1,2-dimethylpiperidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(1,2-dimethylpiperidin-4-yl)amino]benzonitrile?
The canonical SMILES for 4-chloro-2-[(1,2-dimethylpiperidin-4-yl)amino]benzonitrile is CC1CC(Nc2cc(Cl)ccc2C#N)CCN1C.
What is the InChIKey of 4-chloro-2-[(1,2-dimethylpiperidin-4-yl)amino]benzonitrile?
The InChIKey is QZQLLSZCUOESOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-10-7-13(5-6-18(10)2)17-14-8-12(15)4-3-11(14)9-16/h3-4,8,10,13,17H,5-7H2,1-2H3.
What are the key properties of 4-chloro-2-[(1,2-dimethylpiperidin-4-yl)amino]benzonitrile?
4-chloro-2-[(1,2-dimethylpiperidin-4-yl)amino]benzonitrile has a molecular weight of 263.77 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(1,2-dimethylpiperidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 79033920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).