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

C15H21BrN2O — CID 107276165

IUPAC2-bromo-4-[2-methoxyethyl(pentan-3-yl)amino]benzonitrile
SMILESCCC(CC)N(CCOC)c1ccc(C#N)c(Br)c1
InChIInChI=1S/C15H21BrN2O/c1-4-13(5-2)18(8-9-19-3)14-7-6-12(11-17)15(16)10-14/h6-7,10,13H,4-5,8-9H2,1-3H3
InChIKeyGEOBKMPHPDZYKL-UHFFFAOYSA-N
MW325.25 g/mol
LogP3.96
Rot. Bonds7

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

2-bromo-4-[2-methoxyethyl(pentan-3-yl)amino]benzonitrile (PubChem CID 107276165) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is 2-bromo-4-[2-methoxyethyl(pentan-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[2-methoxyethyl(pentan-3-yl)amino]benzonitrile
PubChem CID107276165
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name2-bromo-4-[2-methoxyethyl(pentan-3-yl)amino]benzonitrile
SMILESCCC(CC)N(CCOC)c1ccc(C#N)c(Br)c1
InChIInChI=1S/C15H21BrN2O/c1-4-13(5-2)18(8-9-19-3)14-7-6-12(11-17)15(16)10-14/h6-7,10,13H,4-5,8-9H2,1-3H3
InChIKeyGEOBKMPHPDZYKL-UHFFFAOYSA-N
XLogP3.96
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-(chloromethyl)-N-(2-methoxyethyl)-N-pentan-3-ylaniline
CID 114060497
2-chloro-4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzonitrile
CID 62946990
2-bromo-6-[2-methoxyethyl(pentan-3-yl)amino]benzonitrile
CID 114880843
3-[2-methoxyethyl(pentan-3-yl)amino]pyridazine-4-carbonitrile
CID 80510588
[4-[2-methoxyethyl(pentan-3-yl)amino]-2-methylphenyl]methanol
CID 55038447
2-bromo-4-[methyl(pentan-2-yl)amino]benzonitrile
CID 107275971
3-bromo-4-[butan-2-yl(2-methoxyethyl)amino]benzonitrile
CID 82796865
4-[(1S)-1-aminoethyl]-N-(2-methoxyethyl)-N-pentan-3-ylaniline
CID 78935497
1-[2-amino-4-[2-methoxyethyl(pentan-3-yl)amino]phenyl]ethanone
CID 104528635
2-methoxy-5-[[2-methoxyethyl(pentan-3-yl)amino]methyl]benzonitrile
CID 65344071
3-[butan-2-yl(2-methoxyethyl)amino]benzonitrile
CID 102815884
2-bromo-4-butan-2-yloxybenzonitrile
CID 107276996

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[2-methoxyethyl(pentan-3-yl)amino]benzonitrile?
The IUPAC name of 2-bromo-4-[2-methoxyethyl(pentan-3-yl)amino]benzonitrile (CID 107276165) is 2-bromo-4-[2-methoxyethyl(pentan-3-yl)amino]benzonitrile.
What is the SMILES notation for 2-bromo-4-[2-methoxyethyl(pentan-3-yl)amino]benzonitrile?
The canonical SMILES for 2-bromo-4-[2-methoxyethyl(pentan-3-yl)amino]benzonitrile is CCC(CC)N(CCOC)c1ccc(C#N)c(Br)c1.
What is the InChIKey of 2-bromo-4-[2-methoxyethyl(pentan-3-yl)amino]benzonitrile?
The InChIKey is GEOBKMPHPDZYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O/c1-4-13(5-2)18(8-9-19-3)14-7-6-12(11-17)15(16)10-14/h6-7,10,13H,4-5,8-9H2,1-3H3.
What are the key properties of 2-bromo-4-[2-methoxyethyl(pentan-3-yl)amino]benzonitrile?
2-bromo-4-[2-methoxyethyl(pentan-3-yl)amino]benzonitrile has a molecular weight of 325.25 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[2-methoxyethyl(pentan-3-yl)amino]benzonitrile is sourced from PubChem (CID 107276165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).