3-amino-4-chloro-5-piperidin-4-ylbenzonitrile

C12H14ClN3 — CID 86708526

IUPAC3-amino-4-chloro-5-piperidin-4-ylbenzonitrile
SMILESN#Cc1cc(N)c(Cl)c(C2CCNCC2)c1
InChIInChI=1S/C12H14ClN3/c13-12-10(9-1-3-16-4-2-9)5-8(7-14)6-11(12)15/h5-6,9,16H,1-4,15H2
InChIKeyVXOYQBDEIFBUOY-UHFFFAOYSA-N
MW235.72 g/mol
LogP2.26
Rot. Bonds1

About 3-amino-4-chloro-5-piperidin-4-ylbenzonitrile

3-amino-4-chloro-5-piperidin-4-ylbenzonitrile (PubChem CID 86708526) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is 3-amino-4-chloro-5-piperidin-4-ylbenzonitrile.

Molecular Properties

Compound Name3-amino-4-chloro-5-piperidin-4-ylbenzonitrile
PubChem CID86708526
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC Name3-amino-4-chloro-5-piperidin-4-ylbenzonitrile
SMILESN#Cc1cc(N)c(Cl)c(C2CCNCC2)c1
InChIInChI=1S/C12H14ClN3/c13-12-10(9-1-3-16-4-2-9)5-8(7-14)6-11(12)15/h5-6,9,16H,1-4,15H2
InChIKeyVXOYQBDEIFBUOY-UHFFFAOYSA-N
XLogP2.26
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chloro-5-piperidin-4-ylbenzonitrile?
The IUPAC name of 3-amino-4-chloro-5-piperidin-4-ylbenzonitrile (CID 86708526) is 3-amino-4-chloro-5-piperidin-4-ylbenzonitrile.
What is the SMILES notation for 3-amino-4-chloro-5-piperidin-4-ylbenzonitrile?
The canonical SMILES for 3-amino-4-chloro-5-piperidin-4-ylbenzonitrile is N#Cc1cc(N)c(Cl)c(C2CCNCC2)c1.
What is the InChIKey of 3-amino-4-chloro-5-piperidin-4-ylbenzonitrile?
The InChIKey is VXOYQBDEIFBUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3/c13-12-10(9-1-3-16-4-2-9)5-8(7-14)6-11(12)15/h5-6,9,16H,1-4,15H2.
What are the key properties of 3-amino-4-chloro-5-piperidin-4-ylbenzonitrile?
3-amino-4-chloro-5-piperidin-4-ylbenzonitrile has a molecular weight of 235.72 g/mol, XLogP of 2.26, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-5-piperidin-4-ylbenzonitrile is sourced from PubChem (CID 86708526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).