2-[(4-benzylimino-1-pyridinyl)methyl]benzonitrile;hydrobromide

C20H18BrN3 — CID 2828866

IUPAC2-[(4-benzylimino-1-pyridinyl)methyl]benzonitrile;hydrobromide
SMILESBr.N#Cc1ccccc1Cn1ccc(=NCc2ccccc2)cc1
InChIInChI=1S/C20H17N3.BrH/c21-14-18-8-4-5-9-19(18)16-23-12-10-20(11-13-23)22-15-17-6-2-1-3-7-17;/h1-13H,15-16H2;1H
InChIKeyVKXAIYXDKUQDAS-UHFFFAOYSA-N
MW380.29 g/mol
LogP4.09
Rot. Bonds4

About 2-[(4-benzylimino-1-pyridinyl)methyl]benzonitrile;hydrobromide

2-[(4-benzylimino-1-pyridinyl)methyl]benzonitrile;hydrobromide (PubChem CID 2828866) has the molecular formula C20H18BrN3 and a molecular weight of 380.29 g/mol. Its IUPAC name is 2-[(4-benzylimino-1-pyridinyl)methyl]benzonitrile;hydrobromide.

Molecular Properties

Compound Name2-[(4-benzylimino-1-pyridinyl)methyl]benzonitrile;hydrobromide
PubChem CID2828866
Molecular FormulaC20H18BrN3
Molecular Weight380.29 g/mol
Exact Mass379.07
IUPAC Name2-[(4-benzylimino-1-pyridinyl)methyl]benzonitrile;hydrobromide
SMILESBr.N#Cc1ccccc1Cn1ccc(=NCc2ccccc2)cc1
InChIInChI=1S/C20H17N3.BrH/c21-14-18-8-4-5-9-19(18)16-23-12-10-20(11-13-23)22-15-17-6-2-1-3-7-17;/h1-13H,15-16H2;1H
InChIKeyVKXAIYXDKUQDAS-UHFFFAOYSA-N
XLogP4.09
TPSA41.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylimino-1-pyridinyl)methyl]benzonitrile;hydrobromide?
The IUPAC name of 2-[(4-benzylimino-1-pyridinyl)methyl]benzonitrile;hydrobromide (CID 2828866) is 2-[(4-benzylimino-1-pyridinyl)methyl]benzonitrile;hydrobromide.
What is the SMILES notation for 2-[(4-benzylimino-1-pyridinyl)methyl]benzonitrile;hydrobromide?
The canonical SMILES for 2-[(4-benzylimino-1-pyridinyl)methyl]benzonitrile;hydrobromide is Br.N#Cc1ccccc1Cn1ccc(=NCc2ccccc2)cc1.
What is the InChIKey of 2-[(4-benzylimino-1-pyridinyl)methyl]benzonitrile;hydrobromide?
The InChIKey is VKXAIYXDKUQDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3.BrH/c21-14-18-8-4-5-9-19(18)16-23-12-10-20(11-13-23)22-15-17-6-2-1-3-7-17;/h1-13H,15-16H2;1H.
What are the key properties of 2-[(4-benzylimino-1-pyridinyl)methyl]benzonitrile;hydrobromide?
2-[(4-benzylimino-1-pyridinyl)methyl]benzonitrile;hydrobromide has a molecular weight of 380.29 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylimino-1-pyridinyl)methyl]benzonitrile;hydrobromide is sourced from PubChem (CID 2828866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).