2-chloro-6-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)benzonitrile

C13H14ClN3 — CID 114694343

IUPAC2-chloro-6-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)benzonitrile
SMILESN#Cc1c(Cl)cccc1NCC1=CCNCC1
InChIInChI=1S/C13H14ClN3/c14-12-2-1-3-13(11(12)8-15)17-9-10-4-6-16-7-5-10/h1-4,16-17H,5-7,9H2
InChIKeyLCPADPPAXRQTKN-UHFFFAOYSA-N
MW247.73 g/mol
LogP2.54
Rot. Bonds3

About 2-chloro-6-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)benzonitrile

2-chloro-6-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)benzonitrile (PubChem CID 114694343) has the molecular formula C13H14ClN3 and a molecular weight of 247.73 g/mol. Its IUPAC name is 2-chloro-6-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name2-chloro-6-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)benzonitrile
PubChem CID114694343
Molecular FormulaC13H14ClN3
Molecular Weight247.73 g/mol
Exact Mass247.09
IUPAC Name2-chloro-6-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)benzonitrile
SMILESN#Cc1c(Cl)cccc1NCC1=CCNCC1
InChIInChI=1S/C13H14ClN3/c14-12-2-1-3-13(11(12)8-15)17-9-10-4-6-16-7-5-10/h1-4,16-17H,5-7,9H2
InChIKeyLCPADPPAXRQTKN-UHFFFAOYSA-N
XLogP2.54
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.73
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)benzonitrile?
The IUPAC name of 2-chloro-6-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)benzonitrile (CID 114694343) is 2-chloro-6-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)benzonitrile.
What is the SMILES notation for 2-chloro-6-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)benzonitrile?
The canonical SMILES for 2-chloro-6-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)benzonitrile is N#Cc1c(Cl)cccc1NCC1=CCNCC1.
What is the InChIKey of 2-chloro-6-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)benzonitrile?
The InChIKey is LCPADPPAXRQTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3/c14-12-2-1-3-13(11(12)8-15)17-9-10-4-6-16-7-5-10/h1-4,16-17H,5-7,9H2.
What are the key properties of 2-chloro-6-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)benzonitrile?
2-chloro-6-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)benzonitrile has a molecular weight of 247.73 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)benzonitrile is sourced from PubChem (CID 114694343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).