2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzonitrile

C14H18BrN3O — CID 107276841

IUPAC2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(CCO)CC2)cc1Br
InChIInChI=1S/C14H18BrN3O/c15-14-10-13(3-2-12(14)11-16)18-5-1-4-17(6-7-18)8-9-19/h2-3,10,19H,1,4-9H2
InChIKeyQPTRPBGFWIGFDL-UHFFFAOYSA-N
MW324.22 g/mol
LogP1.83
Rot. Bonds3

About 2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzonitrile

2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzonitrile (PubChem CID 107276841) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzonitrile
PubChem CID107276841
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(CCO)CC2)cc1Br
InChIInChI=1S/C14H18BrN3O/c15-14-10-13(3-2-12(14)11-16)18-5-1-4-17(6-7-18)8-9-19/h2-3,10,19H,1,4-9H2
InChIKeyQPTRPBGFWIGFDL-UHFFFAOYSA-N
XLogP1.83
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzonitrile (CID 107276841) is 2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccc(N2CCCN(CCO)CC2)cc1Br.
What is the InChIKey of 2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is QPTRPBGFWIGFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c15-14-10-13(3-2-12(14)11-16)18-5-1-4-17(6-7-18)8-9-19/h2-3,10,19H,1,4-9H2.
What are the key properties of 2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzonitrile?
2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 324.22 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 107276841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).