2-bromo-4-[methyl(pentan-2-yl)amino]benzonitrile

C13H17BrN2 — CID 107275971

IUPAC2-bromo-4-[methyl(pentan-2-yl)amino]benzonitrile
SMILESCCCC(C)N(C)c1ccc(C#N)c(Br)c1
InChIInChI=1S/C13H17BrN2/c1-4-5-10(2)16(3)12-7-6-11(9-15)13(14)8-12/h6-8,10H,4-5H2,1-3H3
InChIKeyKLXHQBNQKCSDRE-UHFFFAOYSA-N
MW281.20 g/mol
LogP3.95
Rot. Bonds4

About 2-bromo-4-[methyl(pentan-2-yl)amino]benzonitrile

2-bromo-4-[methyl(pentan-2-yl)amino]benzonitrile (PubChem CID 107275971) has the molecular formula C13H17BrN2 and a molecular weight of 281.20 g/mol. Its IUPAC name is 2-bromo-4-[methyl(pentan-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[methyl(pentan-2-yl)amino]benzonitrile
PubChem CID107275971
Molecular FormulaC13H17BrN2
Molecular Weight281.20 g/mol
Exact Mass280.06
IUPAC Name2-bromo-4-[methyl(pentan-2-yl)amino]benzonitrile
SMILESCCCC(C)N(C)c1ccc(C#N)c(Br)c1
InChIInChI=1S/C13H17BrN2/c1-4-5-10(2)16(3)12-7-6-11(9-15)13(14)8-12/h6-8,10H,4-5H2,1-3H3
InChIKeyKLXHQBNQKCSDRE-UHFFFAOYSA-N
XLogP3.95
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-2-[methyl(pentan-2-yl)amino]benzonitrile
CID 62302957
3-bromo-5-[methyl(pentan-2-yl)amino]benzonitrile
CID 102815422
2-fluoro-4-[1-hydroxypropan-2-yl(methyl)amino]benzonitrile
CID 104551917
2-bromo-4-[2-methoxyethyl(pentan-3-yl)amino]benzonitrile
CID 107276165
2-(3-bromo-4-cyano-N-propylanilino)-N,N-dimethylacetamide
CID 107276141
2-bromo-4-[ethyl(prop-2-ynyl)amino]benzonitrile
CID 107276593
4-[methyl(propan-2-yl)amino]benzene-1,2-dicarbonitrile
CID 11528530
2-bromo-4-octan-2-yloxybenzonitrile
CID 107276955
2-bromo-4-butan-2-yloxybenzonitrile
CID 107276996
4-[(4-aminocyclohexyl)-methylamino]-2-bromobenzonitrile
CID 107280809
4-[azepan-4-yl(methyl)amino]-2-bromobenzonitrile
CID 107280997
1-N,4-dimethyl-1-N-pentan-2-ylbenzene-1,3-diamine
CID 62910764

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[methyl(pentan-2-yl)amino]benzonitrile?
The IUPAC name of 2-bromo-4-[methyl(pentan-2-yl)amino]benzonitrile (CID 107275971) is 2-bromo-4-[methyl(pentan-2-yl)amino]benzonitrile.
What is the SMILES notation for 2-bromo-4-[methyl(pentan-2-yl)amino]benzonitrile?
The canonical SMILES for 2-bromo-4-[methyl(pentan-2-yl)amino]benzonitrile is CCCC(C)N(C)c1ccc(C#N)c(Br)c1.
What is the InChIKey of 2-bromo-4-[methyl(pentan-2-yl)amino]benzonitrile?
The InChIKey is KLXHQBNQKCSDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2/c1-4-5-10(2)16(3)12-7-6-11(9-15)13(14)8-12/h6-8,10H,4-5H2,1-3H3.
What are the key properties of 2-bromo-4-[methyl(pentan-2-yl)amino]benzonitrile?
2-bromo-4-[methyl(pentan-2-yl)amino]benzonitrile has a molecular weight of 281.20 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[methyl(pentan-2-yl)amino]benzonitrile is sourced from PubChem (CID 107275971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).