3-bromo-2-[cyclohexyl(methyl)amino]-3-methylbutanenitrile

C12H21BrN2 — CID 24975930

IUPAC3-bromo-2-[cyclohexyl(methyl)amino]-3-methylbutanenitrile
SMILESCN(C1CCCCC1)C(C#N)C(C)(C)Br
InChIInChI=1S/C12H21BrN2/c1-12(2,13)11(9-14)15(3)10-7-5-4-6-8-10/h10-11H,4-8H2,1-3H3
InChIKeyIJVWWOJJEYTPAU-UHFFFAOYSA-N
MW273.22 g/mol
LogP3.32
Rot. Bonds3

About 3-bromo-2-[cyclohexyl(methyl)amino]-3-methylbutanenitrile

3-bromo-2-[cyclohexyl(methyl)amino]-3-methylbutanenitrile (PubChem CID 24975930) has the molecular formula C12H21BrN2 and a molecular weight of 273.22 g/mol. Its IUPAC name is 3-bromo-2-[cyclohexyl(methyl)amino]-3-methylbutanenitrile.

Molecular Properties

Compound Name3-bromo-2-[cyclohexyl(methyl)amino]-3-methylbutanenitrile
PubChem CID24975930
Molecular FormulaC12H21BrN2
Molecular Weight273.22 g/mol
Exact Mass272.09
IUPAC Name3-bromo-2-[cyclohexyl(methyl)amino]-3-methylbutanenitrile
SMILESCN(C1CCCCC1)C(C#N)C(C)(C)Br
InChIInChI=1S/C12H21BrN2/c1-12(2,13)11(9-14)15(3)10-7-5-4-6-8-10/h10-11H,4-8H2,1-3H3
InChIKeyIJVWWOJJEYTPAU-UHFFFAOYSA-N
XLogP3.32
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.22
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[cyclohexyl(methyl)amino]-3-methylbutanenitrile?
The IUPAC name of 3-bromo-2-[cyclohexyl(methyl)amino]-3-methylbutanenitrile (CID 24975930) is 3-bromo-2-[cyclohexyl(methyl)amino]-3-methylbutanenitrile.
What is the SMILES notation for 3-bromo-2-[cyclohexyl(methyl)amino]-3-methylbutanenitrile?
The canonical SMILES for 3-bromo-2-[cyclohexyl(methyl)amino]-3-methylbutanenitrile is CN(C1CCCCC1)C(C#N)C(C)(C)Br.
What is the InChIKey of 3-bromo-2-[cyclohexyl(methyl)amino]-3-methylbutanenitrile?
The InChIKey is IJVWWOJJEYTPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2/c1-12(2,13)11(9-14)15(3)10-7-5-4-6-8-10/h10-11H,4-8H2,1-3H3.
What are the key properties of 3-bromo-2-[cyclohexyl(methyl)amino]-3-methylbutanenitrile?
3-bromo-2-[cyclohexyl(methyl)amino]-3-methylbutanenitrile has a molecular weight of 273.22 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[cyclohexyl(methyl)amino]-3-methylbutanenitrile is sourced from PubChem (CID 24975930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).