2-bromo-6-[ethyl(2-methylbutyl)amino]benzonitrile

C14H19BrN2 — CID 114881182

IUPAC2-bromo-6-[ethyl(2-methylbutyl)amino]benzonitrile
SMILESCCC(C)CN(CC)c1cccc(Br)c1C#N
InChIInChI=1S/C14H19BrN2/c1-4-11(3)10-17(5-2)14-8-6-7-13(15)12(14)9-16/h6-8,11H,4-5,10H2,1-3H3
InChIKeyODPTYMRUORUJQT-UHFFFAOYSA-N
MW295.22 g/mol
LogP4.19
Rot. Bonds5

About 2-bromo-6-[ethyl(2-methylbutyl)amino]benzonitrile

2-bromo-6-[ethyl(2-methylbutyl)amino]benzonitrile (PubChem CID 114881182) has the molecular formula C14H19BrN2 and a molecular weight of 295.22 g/mol. Its IUPAC name is 2-bromo-6-[ethyl(2-methylbutyl)amino]benzonitrile.

Molecular Properties

Compound Name2-bromo-6-[ethyl(2-methylbutyl)amino]benzonitrile
PubChem CID114881182
Molecular FormulaC14H19BrN2
Molecular Weight295.22 g/mol
Exact Mass294.07
IUPAC Name2-bromo-6-[ethyl(2-methylbutyl)amino]benzonitrile
SMILESCCC(C)CN(CC)c1cccc(Br)c1C#N
InChIInChI=1S/C14H19BrN2/c1-4-11(3)10-17(5-2)14-8-6-7-13(15)12(14)9-16/h6-8,11H,4-5,10H2,1-3H3
InChIKeyODPTYMRUORUJQT-UHFFFAOYSA-N
XLogP4.19
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[ethyl(2-methylbutyl)amino]benzonitrile?
The IUPAC name of 2-bromo-6-[ethyl(2-methylbutyl)amino]benzonitrile (CID 114881182) is 2-bromo-6-[ethyl(2-methylbutyl)amino]benzonitrile.
What is the SMILES notation for 2-bromo-6-[ethyl(2-methylbutyl)amino]benzonitrile?
The canonical SMILES for 2-bromo-6-[ethyl(2-methylbutyl)amino]benzonitrile is CCC(C)CN(CC)c1cccc(Br)c1C#N.
What is the InChIKey of 2-bromo-6-[ethyl(2-methylbutyl)amino]benzonitrile?
The InChIKey is ODPTYMRUORUJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2/c1-4-11(3)10-17(5-2)14-8-6-7-13(15)12(14)9-16/h6-8,11H,4-5,10H2,1-3H3.
What are the key properties of 2-bromo-6-[ethyl(2-methylbutyl)amino]benzonitrile?
2-bromo-6-[ethyl(2-methylbutyl)amino]benzonitrile has a molecular weight of 295.22 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[ethyl(2-methylbutyl)amino]benzonitrile is sourced from PubChem (CID 114881182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).