4-(2-aminoethoxy)-3-bromobenzonitrile

C9H9BrN2O — CID 82800339

IUPAC4-(2-aminoethoxy)-3-bromobenzonitrile
SMILESN#Cc1ccc(OCCN)c(Br)c1
InChIInChI=1S/C9H9BrN2O/c10-8-5-7(6-12)1-2-9(8)13-4-3-11/h1-2,5H,3-4,11H2
InChIKeyUWKAGMRTQQJXEK-UHFFFAOYSA-N
MW241.09 g/mol
LogP1.66
Rot. Bonds3

About 4-(2-aminoethoxy)-3-bromobenzonitrile

4-(2-aminoethoxy)-3-bromobenzonitrile (PubChem CID 82800339) has the molecular formula C9H9BrN2O and a molecular weight of 241.09 g/mol. Its IUPAC name is 4-(2-aminoethoxy)-3-bromobenzonitrile.

Molecular Properties

Compound Name4-(2-aminoethoxy)-3-bromobenzonitrile
PubChem CID82800339
Molecular FormulaC9H9BrN2O
Molecular Weight241.09 g/mol
Exact Mass239.99
IUPAC Name4-(2-aminoethoxy)-3-bromobenzonitrile
SMILESN#Cc1ccc(OCCN)c(Br)c1
InChIInChI=1S/C9H9BrN2O/c10-8-5-7(6-12)1-2-9(8)13-4-3-11/h1-2,5H,3-4,11H2
InChIKeyUWKAGMRTQQJXEK-UHFFFAOYSA-N
XLogP1.66
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.09
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[2-(methylamino)ethoxy]benzonitrile
CID 82801378
3-bromo-4-octoxybenzonitrile
CID 82797429
3-(2-bromo-4-cyanophenoxy)propanoic acid
CID 175668379
3-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile
CID 104561498
2-(2-bromo-4-fluorophenoxy)ethanamine
CID 22688771
3-bromo-4-(oxiran-2-ylmethoxy)benzonitrile
CID 174906920
3-bromo-4-(2-methylprop-2-enoxy)benzonitrile
CID 117383055
3-bromo-4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile
CID 22685806
4-[[3-(aminomethyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-3-bromobenzonitrile
CID 90285238
3-bromo-4-[(2-chlorophenyl)methoxy]benzonitrile
CID 20987819
4-[3-(aminomethyl)cyclobutyl]oxy-3-bromobenzonitrile
CID 82801598
2-(2-bromo-4-nitrophenoxy)ethanamine;hydrochloride
CID 138985745

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethoxy)-3-bromobenzonitrile?
The IUPAC name of 4-(2-aminoethoxy)-3-bromobenzonitrile (CID 82800339) is 4-(2-aminoethoxy)-3-bromobenzonitrile.
What is the SMILES notation for 4-(2-aminoethoxy)-3-bromobenzonitrile?
The canonical SMILES for 4-(2-aminoethoxy)-3-bromobenzonitrile is N#Cc1ccc(OCCN)c(Br)c1.
What is the InChIKey of 4-(2-aminoethoxy)-3-bromobenzonitrile?
The InChIKey is UWKAGMRTQQJXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O/c10-8-5-7(6-12)1-2-9(8)13-4-3-11/h1-2,5H,3-4,11H2.
What are the key properties of 4-(2-aminoethoxy)-3-bromobenzonitrile?
4-(2-aminoethoxy)-3-bromobenzonitrile has a molecular weight of 241.09 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethoxy)-3-bromobenzonitrile is sourced from PubChem (CID 82800339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).