4-(3-chloroanilino)-1-methylpiperidine-4-carbonitrile

C13H16ClN3 — CID 54887111

IUPAC4-(3-chloroanilino)-1-methylpiperidine-4-carbonitrile
SMILESCN1CCC(C#N)(Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C13H16ClN3/c1-17-7-5-13(10-15,6-8-17)16-12-4-2-3-11(14)9-12/h2-4,9,16H,5-8H2,1H3
InChIKeyKIOMUGGTOPVKHY-UHFFFAOYSA-N
MW249.74 g/mol
LogP2.74
Rot. Bonds2

About 4-(3-chloroanilino)-1-methylpiperidine-4-carbonitrile

4-(3-chloroanilino)-1-methylpiperidine-4-carbonitrile (PubChem CID 54887111) has the molecular formula C13H16ClN3 and a molecular weight of 249.74 g/mol. Its IUPAC name is 4-(3-chloroanilino)-1-methylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name4-(3-chloroanilino)-1-methylpiperidine-4-carbonitrile
PubChem CID54887111
Molecular FormulaC13H16ClN3
Molecular Weight249.74 g/mol
Exact Mass249.10
IUPAC Name4-(3-chloroanilino)-1-methylpiperidine-4-carbonitrile
SMILESCN1CCC(C#N)(Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C13H16ClN3/c1-17-7-5-13(10-15,6-8-17)16-12-4-2-3-11(14)9-12/h2-4,9,16H,5-8H2,1H3
InChIKeyKIOMUGGTOPVKHY-UHFFFAOYSA-N
XLogP2.74
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 ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloroanilino)-1-methylpiperidine-4-carbonitrile?
The IUPAC name of 4-(3-chloroanilino)-1-methylpiperidine-4-carbonitrile (CID 54887111) is 4-(3-chloroanilino)-1-methylpiperidine-4-carbonitrile.
What is the SMILES notation for 4-(3-chloroanilino)-1-methylpiperidine-4-carbonitrile?
The canonical SMILES for 4-(3-chloroanilino)-1-methylpiperidine-4-carbonitrile is CN1CCC(C#N)(Nc2cccc(Cl)c2)CC1.
What is the InChIKey of 4-(3-chloroanilino)-1-methylpiperidine-4-carbonitrile?
The InChIKey is KIOMUGGTOPVKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-17-7-5-13(10-15,6-8-17)16-12-4-2-3-11(14)9-12/h2-4,9,16H,5-8H2,1H3.
What are the key properties of 4-(3-chloroanilino)-1-methylpiperidine-4-carbonitrile?
4-(3-chloroanilino)-1-methylpiperidine-4-carbonitrile has a molecular weight of 249.74 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloroanilino)-1-methylpiperidine-4-carbonitrile is sourced from PubChem (CID 54887111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).