3-[2-acetyl-5-bromo-N-(2-methoxyethyl)anilino]propanenitrile

C14H17BrN2O2 — CID 82966580

IUPAC3-[2-acetyl-5-bromo-N-(2-methoxyethyl)anilino]propanenitrile
SMILESCOCCN(CCC#N)c1cc(Br)ccc1C(C)=O
InChIInChI=1S/C14H17BrN2O2/c1-11(18)13-5-4-12(15)10-14(13)17(7-3-6-16)8-9-19-2/h4-5,10H,3,7-9H2,1-2H3
InChIKeyDSPACCAMZRUQHG-UHFFFAOYSA-N
MW325.21 g/mol
LogP3.02
Rot. Bonds7

About 3-[2-acetyl-5-bromo-N-(2-methoxyethyl)anilino]propanenitrile

3-[2-acetyl-5-bromo-N-(2-methoxyethyl)anilino]propanenitrile (PubChem CID 82966580) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 3-[2-acetyl-5-bromo-N-(2-methoxyethyl)anilino]propanenitrile.

Molecular Properties

Compound Name3-[2-acetyl-5-bromo-N-(2-methoxyethyl)anilino]propanenitrile
PubChem CID82966580
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name3-[2-acetyl-5-bromo-N-(2-methoxyethyl)anilino]propanenitrile
SMILESCOCCN(CCC#N)c1cc(Br)ccc1C(C)=O
InChIInChI=1S/C14H17BrN2O2/c1-11(18)13-5-4-12(15)10-14(13)17(7-3-6-16)8-9-19-2/h4-5,10H,3,7-9H2,1-2H3
InChIKeyDSPACCAMZRUQHG-UHFFFAOYSA-N
XLogP3.02
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-bromo-2-[2-methoxyethyl(pentan-3-yl)amino]phenyl]ethanone
CID 82967209
3-[4-bromo-2-[1-(ethylamino)ethyl]-N-(2-methoxyethyl)anilino]propanenitrile
CID 82956629
5-amino-2-[2-cyanoethyl(2-methoxyethyl)amino]benzamide
CID 55221201
5-bromo-2-[2-cyanoethyl(2-methoxyethyl)amino]pyridine-3-carboxylic acid
CID 55170952
5-bromo-N-(2-cyanoethyl)-2-fluoro-N-(2-methoxyethyl)benzamide
CID 63237207
3-[4-[2-cyanoethyl(2-methoxyethyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76993769
2-(aminomethyl)-5-bromo-N,N-bis(2-methoxyethyl)aniline
CID 61418446
3-(2-acetyl-5-bromo-N-methylanilino)-2-methylpropanenitrile
CID 82966966
4-acetyl-3-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
CID 113372801
2-[bis(2-methoxyethyl)amino]-4-methylbenzoic acid
CID 62701013
3-[2-(chloromethyl)-N-(2-methoxyethyl)anilino]propanenitrile
CID 63285124
2-[5-bromo-N-(2-methoxyethyl)-2-(methylaminomethyl)anilino]ethanol
CID 113467895

Frequently Asked Questions

What is the IUPAC name of 3-[2-acetyl-5-bromo-N-(2-methoxyethyl)anilino]propanenitrile?
The IUPAC name of 3-[2-acetyl-5-bromo-N-(2-methoxyethyl)anilino]propanenitrile (CID 82966580) is 3-[2-acetyl-5-bromo-N-(2-methoxyethyl)anilino]propanenitrile.
What is the SMILES notation for 3-[2-acetyl-5-bromo-N-(2-methoxyethyl)anilino]propanenitrile?
The canonical SMILES for 3-[2-acetyl-5-bromo-N-(2-methoxyethyl)anilino]propanenitrile is COCCN(CCC#N)c1cc(Br)ccc1C(C)=O.
What is the InChIKey of 3-[2-acetyl-5-bromo-N-(2-methoxyethyl)anilino]propanenitrile?
The InChIKey is DSPACCAMZRUQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c1-11(18)13-5-4-12(15)10-14(13)17(7-3-6-16)8-9-19-2/h4-5,10H,3,7-9H2,1-2H3.
What are the key properties of 3-[2-acetyl-5-bromo-N-(2-methoxyethyl)anilino]propanenitrile?
3-[2-acetyl-5-bromo-N-(2-methoxyethyl)anilino]propanenitrile has a molecular weight of 325.21 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-acetyl-5-bromo-N-(2-methoxyethyl)anilino]propanenitrile is sourced from PubChem (CID 82966580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).