2-chloro-4-(piperidin-1-ylamino)benzonitrile

C12H14ClN3 — CID 83015656

IUPAC2-chloro-4-(piperidin-1-ylamino)benzonitrile
SMILESN#Cc1ccc(NN2CCCCC2)cc1Cl
InChIInChI=1S/C12H14ClN3/c13-12-8-11(5-4-10(12)9-14)15-16-6-2-1-3-7-16/h4-5,8,15H,1-3,6-7H2
InChIKeyOQQAIWODJVMVMS-UHFFFAOYSA-N
MW235.72 g/mol
LogP3.02
Rot. Bonds2

About 2-chloro-4-(piperidin-1-ylamino)benzonitrile

2-chloro-4-(piperidin-1-ylamino)benzonitrile (PubChem CID 83015656) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is 2-chloro-4-(piperidin-1-ylamino)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(piperidin-1-ylamino)benzonitrile
PubChem CID83015656
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC Name2-chloro-4-(piperidin-1-ylamino)benzonitrile
SMILESN#Cc1ccc(NN2CCCCC2)cc1Cl
InChIInChI=1S/C12H14ClN3/c13-12-8-11(5-4-10(12)9-14)15-16-6-2-1-3-7-16/h4-5,8,15H,1-3,6-7H2
InChIKeyOQQAIWODJVMVMS-UHFFFAOYSA-N
XLogP3.02
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(piperidin-1-ylamino)benzonitrile?
The IUPAC name of 2-chloro-4-(piperidin-1-ylamino)benzonitrile (CID 83015656) is 2-chloro-4-(piperidin-1-ylamino)benzonitrile.
What is the SMILES notation for 2-chloro-4-(piperidin-1-ylamino)benzonitrile?
The canonical SMILES for 2-chloro-4-(piperidin-1-ylamino)benzonitrile is N#Cc1ccc(NN2CCCCC2)cc1Cl.
What is the InChIKey of 2-chloro-4-(piperidin-1-ylamino)benzonitrile?
The InChIKey is OQQAIWODJVMVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3/c13-12-8-11(5-4-10(12)9-14)15-16-6-2-1-3-7-16/h4-5,8,15H,1-3,6-7H2.
What are the key properties of 2-chloro-4-(piperidin-1-ylamino)benzonitrile?
2-chloro-4-(piperidin-1-ylamino)benzonitrile has a molecular weight of 235.72 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(piperidin-1-ylamino)benzonitrile is sourced from PubChem (CID 83015656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).