3-bromo-5-(2,4-dimethyl-1,4-diazepan-1-yl)benzonitrile

C14H18BrN3 — CID 114086783

IUPAC3-bromo-5-(2,4-dimethyl-1,4-diazepan-1-yl)benzonitrile
SMILESCC1CN(C)CCCN1c1cc(Br)cc(C#N)c1
InChIInChI=1S/C14H18BrN3/c1-11-10-17(2)4-3-5-18(11)14-7-12(9-16)6-13(15)8-14/h6-8,11H,3-5,10H2,1-2H3
InChIKeyAOLZNLSWXKBZIC-UHFFFAOYSA-N
MW308.22 g/mol
LogP2.85
Rot. Bonds1

About 3-bromo-5-(2,4-dimethyl-1,4-diazepan-1-yl)benzonitrile

3-bromo-5-(2,4-dimethyl-1,4-diazepan-1-yl)benzonitrile (PubChem CID 114086783) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 3-bromo-5-(2,4-dimethyl-1,4-diazepan-1-yl)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(2,4-dimethyl-1,4-diazepan-1-yl)benzonitrile
PubChem CID114086783
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name3-bromo-5-(2,4-dimethyl-1,4-diazepan-1-yl)benzonitrile
SMILESCC1CN(C)CCCN1c1cc(Br)cc(C#N)c1
InChIInChI=1S/C14H18BrN3/c1-11-10-17(2)4-3-5-18(11)14-7-12(9-16)6-13(15)8-14/h6-8,11H,3-5,10H2,1-2H3
InChIKeyAOLZNLSWXKBZIC-UHFFFAOYSA-N
XLogP2.85
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2,4-dimethyl-1,4-diazepan-1-yl)benzonitrile?
The IUPAC name of 3-bromo-5-(2,4-dimethyl-1,4-diazepan-1-yl)benzonitrile (CID 114086783) is 3-bromo-5-(2,4-dimethyl-1,4-diazepan-1-yl)benzonitrile.
What is the SMILES notation for 3-bromo-5-(2,4-dimethyl-1,4-diazepan-1-yl)benzonitrile?
The canonical SMILES for 3-bromo-5-(2,4-dimethyl-1,4-diazepan-1-yl)benzonitrile is CC1CN(C)CCCN1c1cc(Br)cc(C#N)c1.
What is the InChIKey of 3-bromo-5-(2,4-dimethyl-1,4-diazepan-1-yl)benzonitrile?
The InChIKey is AOLZNLSWXKBZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-11-10-17(2)4-3-5-18(11)14-7-12(9-16)6-13(15)8-14/h6-8,11H,3-5,10H2,1-2H3.
What are the key properties of 3-bromo-5-(2,4-dimethyl-1,4-diazepan-1-yl)benzonitrile?
3-bromo-5-(2,4-dimethyl-1,4-diazepan-1-yl)benzonitrile has a molecular weight of 308.22 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2,4-dimethyl-1,4-diazepan-1-yl)benzonitrile is sourced from PubChem (CID 114086783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).