2-(3-bromo-4-cyano-N-propylanilino)-N,N-dimethylacetamide

C14H18BrN3O — CID 107276141

IUPAC2-(3-bromo-4-cyano-N-propylanilino)-N,N-dimethylacetamide
SMILESCCCN(CC(=O)N(C)C)c1ccc(C#N)c(Br)c1
InChIInChI=1S/C14H18BrN3O/c1-4-7-18(10-14(19)17(2)3)12-6-5-11(9-16)13(15)8-12/h5-6,8H,4,7,10H2,1-3H3
InChIKeyQMMGJBDEMXNUEE-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.63
Rot. Bonds5

About 2-(3-bromo-4-cyano-N-propylanilino)-N,N-dimethylacetamide

2-(3-bromo-4-cyano-N-propylanilino)-N,N-dimethylacetamide (PubChem CID 107276141) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 2-(3-bromo-4-cyano-N-propylanilino)-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-(3-bromo-4-cyano-N-propylanilino)-N,N-dimethylacetamide
PubChem CID107276141
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name2-(3-bromo-4-cyano-N-propylanilino)-N,N-dimethylacetamide
SMILESCCCN(CC(=O)N(C)C)c1ccc(C#N)c(Br)c1
InChIInChI=1S/C14H18BrN3O/c1-4-7-18(10-14(19)17(2)3)12-6-5-11(9-16)13(15)8-12/h5-6,8H,4,7,10H2,1-3H3
InChIKeyQMMGJBDEMXNUEE-UHFFFAOYSA-N
XLogP2.63
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-cyano-5-fluorophenyl)methyl-propylamino]-N,N-dimethylacetamide
CID 103760678
2-[4-amino-3-(cyanomethyl)-N-propylanilino]-N,N-dimethylacetamide
CID 102624101
2-(3-bromo-4-cyano-N-ethyl-2-fluoroanilino)-N,N-dimethylacetamide
CID 107533352
2-[4-(ethylaminomethyl)-3-methyl-N-propylanilino]-N,N-dimethylacetamide
CID 62129619
4-[(3-aminophenyl)methyl-propylamino]-2-bromobenzonitrile
CID 107281139
2-(4-cyano-2-methyl-N-propylanilino)-N,N-dimethylacetamide
CID 54990395
2-bromo-4-[methyl(pentan-2-yl)amino]benzonitrile
CID 107275971
2-(4-cyano-N,3-dimethylanilino)-N,N-dimethylacetamide
CID 81282642
2-[4-[(1R)-1-hydroxyethyl]-N-propylanilino]-N,N-dimethylacetamide
CID 55183029
2-bromo-4-[ethyl(prop-2-ynyl)amino]benzonitrile
CID 107276593
4-(dipropylamino)-2-fluorobenzonitrile
CID 115366969
ethyl 2-(3-bromo-4-cyano-N-cyclopropylanilino)acetate
CID 107276176

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-cyano-N-propylanilino)-N,N-dimethylacetamide?
The IUPAC name of 2-(3-bromo-4-cyano-N-propylanilino)-N,N-dimethylacetamide (CID 107276141) is 2-(3-bromo-4-cyano-N-propylanilino)-N,N-dimethylacetamide.
What is the SMILES notation for 2-(3-bromo-4-cyano-N-propylanilino)-N,N-dimethylacetamide?
The canonical SMILES for 2-(3-bromo-4-cyano-N-propylanilino)-N,N-dimethylacetamide is CCCN(CC(=O)N(C)C)c1ccc(C#N)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-cyano-N-propylanilino)-N,N-dimethylacetamide?
The InChIKey is QMMGJBDEMXNUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-4-7-18(10-14(19)17(2)3)12-6-5-11(9-16)13(15)8-12/h5-6,8H,4,7,10H2,1-3H3.
What are the key properties of 2-(3-bromo-4-cyano-N-propylanilino)-N,N-dimethylacetamide?
2-(3-bromo-4-cyano-N-propylanilino)-N,N-dimethylacetamide has a molecular weight of 324.22 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-cyano-N-propylanilino)-N,N-dimethylacetamide is sourced from PubChem (CID 107276141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).