5-chloro-2-[methyl(piperidin-3-yl)amino]benzonitrile

C13H16ClN3 — CID 55249514

IUPAC5-chloro-2-[methyl(piperidin-3-yl)amino]benzonitrile
SMILESCN(c1ccc(Cl)cc1C#N)C1CCCNC1
InChIInChI=1S/C13H16ClN3/c1-17(12-3-2-6-16-9-12)13-5-4-11(14)7-10(13)8-15/h4-5,7,12,16H,2-3,6,9H2,1H3
InChIKeyQSITVHXKQOFSRD-UHFFFAOYSA-N
MW249.74 g/mol
LogP2.40
Rot. Bonds2

About 5-chloro-2-[methyl(piperidin-3-yl)amino]benzonitrile

5-chloro-2-[methyl(piperidin-3-yl)amino]benzonitrile (PubChem CID 55249514) has the molecular formula C13H16ClN3 and a molecular weight of 249.74 g/mol. Its IUPAC name is 5-chloro-2-[methyl(piperidin-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[methyl(piperidin-3-yl)amino]benzonitrile
PubChem CID55249514
Molecular FormulaC13H16ClN3
Molecular Weight249.74 g/mol
Exact Mass249.10
IUPAC Name5-chloro-2-[methyl(piperidin-3-yl)amino]benzonitrile
SMILESCN(c1ccc(Cl)cc1C#N)C1CCCNC1
InChIInChI=1S/C13H16ClN3/c1-17(12-3-2-6-16-9-12)13-5-4-11(14)7-10(13)8-15/h4-5,7,12,16H,2-3,6,9H2,1H3
InChIKeyQSITVHXKQOFSRD-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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Related Compounds

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CID 63093750
5-chloro-2-[(1,1-dioxothiolan-3-yl)-methylamino]benzonitrile
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5-chloro-2-[cyclopentyl(ethyl)amino]benzonitrile
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2-[ethyl(piperidin-3-yl)amino]-5-methylbenzonitrile
CID 114017453
3-chloro-N-methyl-N-piperidin-3-ylpyridin-4-amine
CID 79841702
5-bromo-2-[cyclopentyl(methyl)amino]benzonitrile
CID 114890449
2-[cycloheptyl(methyl)amino]-5-fluorobenzonitrile
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2-[azetidin-3-yl(methyl)amino]-5-nitrobenzonitrile
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CID 63641993

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[methyl(piperidin-3-yl)amino]benzonitrile?
The IUPAC name of 5-chloro-2-[methyl(piperidin-3-yl)amino]benzonitrile (CID 55249514) is 5-chloro-2-[methyl(piperidin-3-yl)amino]benzonitrile.
What is the SMILES notation for 5-chloro-2-[methyl(piperidin-3-yl)amino]benzonitrile?
The canonical SMILES for 5-chloro-2-[methyl(piperidin-3-yl)amino]benzonitrile is CN(c1ccc(Cl)cc1C#N)C1CCCNC1.
What is the InChIKey of 5-chloro-2-[methyl(piperidin-3-yl)amino]benzonitrile?
The InChIKey is QSITVHXKQOFSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-17(12-3-2-6-16-9-12)13-5-4-11(14)7-10(13)8-15/h4-5,7,12,16H,2-3,6,9H2,1H3.
What are the key properties of 5-chloro-2-[methyl(piperidin-3-yl)amino]benzonitrile?
5-chloro-2-[methyl(piperidin-3-yl)amino]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 5-chloro-2-[methyl(piperidin-3-yl)amino]benzonitrile is sourced from PubChem (CID 55249514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).