2-chloro-4-[2-hydroxyethyl(pyridin-3-ylmethyl)amino]benzonitrile

C15H14ClN3O — CID 71976590

IUPAC2-chloro-4-[2-hydroxyethyl(pyridin-3-ylmethyl)amino]benzonitrile
SMILESN#Cc1ccc(N(CCO)Cc2cccnc2)cc1Cl
InChIInChI=1S/C15H14ClN3O/c16-15-8-14(4-3-13(15)9-17)19(6-7-20)11-12-2-1-5-18-10-12/h1-5,8,10,20H,6-7,11H2
InChIKeyBNBMOHQBZNDTTN-UHFFFAOYSA-N
MW287.75 g/mol
LogP2.61
Rot. Bonds5

About 2-chloro-4-[2-hydroxyethyl(pyridin-3-ylmethyl)amino]benzonitrile

2-chloro-4-[2-hydroxyethyl(pyridin-3-ylmethyl)amino]benzonitrile (PubChem CID 71976590) has the molecular formula C15H14ClN3O and a molecular weight of 287.75 g/mol. Its IUPAC name is 2-chloro-4-[2-hydroxyethyl(pyridin-3-ylmethyl)amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[2-hydroxyethyl(pyridin-3-ylmethyl)amino]benzonitrile
PubChem CID71976590
Molecular FormulaC15H14ClN3O
Molecular Weight287.75 g/mol
Exact Mass287.08
IUPAC Name2-chloro-4-[2-hydroxyethyl(pyridin-3-ylmethyl)amino]benzonitrile
SMILESN#Cc1ccc(N(CCO)Cc2cccnc2)cc1Cl
InChIInChI=1S/C15H14ClN3O/c16-15-8-14(4-3-13(15)9-17)19(6-7-20)11-12-2-1-5-18-10-12/h1-5,8,10,20H,6-7,11H2
InChIKeyBNBMOHQBZNDTTN-UHFFFAOYSA-N
XLogP2.61
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-hydroxyethyl(pyridin-3-ylmethyl)amino]benzonitrile?
The IUPAC name of 2-chloro-4-[2-hydroxyethyl(pyridin-3-ylmethyl)amino]benzonitrile (CID 71976590) is 2-chloro-4-[2-hydroxyethyl(pyridin-3-ylmethyl)amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[2-hydroxyethyl(pyridin-3-ylmethyl)amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[2-hydroxyethyl(pyridin-3-ylmethyl)amino]benzonitrile is N#Cc1ccc(N(CCO)Cc2cccnc2)cc1Cl.
What is the InChIKey of 2-chloro-4-[2-hydroxyethyl(pyridin-3-ylmethyl)amino]benzonitrile?
The InChIKey is BNBMOHQBZNDTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O/c16-15-8-14(4-3-13(15)9-17)19(6-7-20)11-12-2-1-5-18-10-12/h1-5,8,10,20H,6-7,11H2.
What are the key properties of 2-chloro-4-[2-hydroxyethyl(pyridin-3-ylmethyl)amino]benzonitrile?
2-chloro-4-[2-hydroxyethyl(pyridin-3-ylmethyl)amino]benzonitrile has a molecular weight of 287.75 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-hydroxyethyl(pyridin-3-ylmethyl)amino]benzonitrile is sourced from PubChem (CID 71976590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).