2-chloro-4-(2,3,4,5-tetrahydropyridin-6-ylamino)benzonitrile

C12H12ClN3 — CID 79509073

IUPAC2-chloro-4-(2,3,4,5-tetrahydropyridin-6-ylamino)benzonitrile
SMILESN#Cc1ccc(NC2=NCCCC2)cc1Cl
InChIInChI=1S/C12H12ClN3/c13-11-7-10(5-4-9(11)8-14)16-12-3-1-2-6-15-12/h4-5,7H,1-3,6H2,(H,15,16)
InChIKeyVXEGBLDQBYEUPM-UHFFFAOYSA-N
MW233.70 g/mol
LogP3.21
Rot. Bonds1

About 2-chloro-4-(2,3,4,5-tetrahydropyridin-6-ylamino)benzonitrile

2-chloro-4-(2,3,4,5-tetrahydropyridin-6-ylamino)benzonitrile (PubChem CID 79509073) has the molecular formula C12H12ClN3 and a molecular weight of 233.70 g/mol. Its IUPAC name is 2-chloro-4-(2,3,4,5-tetrahydropyridin-6-ylamino)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(2,3,4,5-tetrahydropyridin-6-ylamino)benzonitrile
PubChem CID79509073
Molecular FormulaC12H12ClN3
Molecular Weight233.70 g/mol
Exact Mass233.07
IUPAC Name2-chloro-4-(2,3,4,5-tetrahydropyridin-6-ylamino)benzonitrile
SMILESN#Cc1ccc(NC2=NCCCC2)cc1Cl
InChIInChI=1S/C12H12ClN3/c13-11-7-10(5-4-9(11)8-14)16-12-3-1-2-6-15-12/h4-5,7H,1-3,6H2,(H,15,16)
InChIKeyVXEGBLDQBYEUPM-UHFFFAOYSA-N
XLogP3.21
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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4-(2,3,4,5-tetrahydropyridin-6-ylamino)phenol
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2-chloro-4-(piperidin-1-ylamino)benzonitrile
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1-amino-N-(3-chloro-4-cyanophenyl)cyclohexane-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,3,4,5-tetrahydropyridin-6-ylamino)benzonitrile?
The IUPAC name of 2-chloro-4-(2,3,4,5-tetrahydropyridin-6-ylamino)benzonitrile (CID 79509073) is 2-chloro-4-(2,3,4,5-tetrahydropyridin-6-ylamino)benzonitrile.
What is the SMILES notation for 2-chloro-4-(2,3,4,5-tetrahydropyridin-6-ylamino)benzonitrile?
The canonical SMILES for 2-chloro-4-(2,3,4,5-tetrahydropyridin-6-ylamino)benzonitrile is N#Cc1ccc(NC2=NCCCC2)cc1Cl.
What is the InChIKey of 2-chloro-4-(2,3,4,5-tetrahydropyridin-6-ylamino)benzonitrile?
The InChIKey is VXEGBLDQBYEUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3/c13-11-7-10(5-4-9(11)8-14)16-12-3-1-2-6-15-12/h4-5,7H,1-3,6H2,(H,15,16).
What are the key properties of 2-chloro-4-(2,3,4,5-tetrahydropyridin-6-ylamino)benzonitrile?
2-chloro-4-(2,3,4,5-tetrahydropyridin-6-ylamino)benzonitrile has a molecular weight of 233.70 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,3,4,5-tetrahydropyridin-6-ylamino)benzonitrile is sourced from PubChem (CID 79509073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).