3-bromo-4-[butan-2-yl(2-methoxyethyl)amino]benzonitrile

C14H19BrN2O — CID 82796865

IUPAC3-bromo-4-[butan-2-yl(2-methoxyethyl)amino]benzonitrile
SMILESCCC(C)N(CCOC)c1ccc(C#N)cc1Br
InChIInChI=1S/C14H19BrN2O/c1-4-11(2)17(7-8-18-3)14-6-5-12(10-16)9-13(14)15/h5-6,9,11H,4,7-8H2,1-3H3
InChIKeyYFDUMCOAZHMRBZ-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.57
Rot. Bonds6

About 3-bromo-4-[butan-2-yl(2-methoxyethyl)amino]benzonitrile

3-bromo-4-[butan-2-yl(2-methoxyethyl)amino]benzonitrile (PubChem CID 82796865) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 3-bromo-4-[butan-2-yl(2-methoxyethyl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[butan-2-yl(2-methoxyethyl)amino]benzonitrile
PubChem CID82796865
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name3-bromo-4-[butan-2-yl(2-methoxyethyl)amino]benzonitrile
SMILESCCC(C)N(CCOC)c1ccc(C#N)cc1Br
InChIInChI=1S/C14H19BrN2O/c1-4-11(2)17(7-8-18-3)14-6-5-12(10-16)9-13(14)15/h5-6,9,11H,4,7-8H2,1-3H3
InChIKeyYFDUMCOAZHMRBZ-UHFFFAOYSA-N
XLogP3.57
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
CID 82948890
2-bromo-4-(bromomethyl)-N-butan-2-yl-N-(2-methoxyethyl)aniline
CID 114062500
3-fluoro-4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzonitrile
CID 55004953
3-bromo-4-[ethyl(propan-2-yl)amino]benzonitrile
CID 82797725
3-[butan-2-yl(2-methoxyethyl)amino]benzonitrile
CID 102815884
(1R)-1-[3-bromo-4-[butan-2-yl(2-methoxyethyl)amino]phenyl]ethanol
CID 63372750
3-bromo-4-[pentyl(propan-2-yl)amino]benzonitrile
CID 82798518
2-bromo-N-butan-2-yl-4-[1-(ethylamino)ethyl]-N-(2-methoxyethyl)aniline
CID 62912370
ethyl 2-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]acetate
CID 82798516
4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzonitrile
CID 54942311
methyl 3-[2-bromo-4-cyano-N-(2-methoxyethyl)anilino]propanoate
CID 82797207
3-bromo-4-[methyl(2-methylbutyl)amino]benzonitrile
CID 82798373

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[butan-2-yl(2-methoxyethyl)amino]benzonitrile?
The IUPAC name of 3-bromo-4-[butan-2-yl(2-methoxyethyl)amino]benzonitrile (CID 82796865) is 3-bromo-4-[butan-2-yl(2-methoxyethyl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[butan-2-yl(2-methoxyethyl)amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[butan-2-yl(2-methoxyethyl)amino]benzonitrile is CCC(C)N(CCOC)c1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-[butan-2-yl(2-methoxyethyl)amino]benzonitrile?
The InChIKey is YFDUMCOAZHMRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-4-11(2)17(7-8-18-3)14-6-5-12(10-16)9-13(14)15/h5-6,9,11H,4,7-8H2,1-3H3.
What are the key properties of 3-bromo-4-[butan-2-yl(2-methoxyethyl)amino]benzonitrile?
3-bromo-4-[butan-2-yl(2-methoxyethyl)amino]benzonitrile has a molecular weight of 311.22 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[butan-2-yl(2-methoxyethyl)amino]benzonitrile is sourced from PubChem (CID 82796865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).