3-bromo-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide

C13H14BrClN2O — CID 103841866

IUPAC3-bromo-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
SMILESCCN(CC(C)C#N)C(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H14BrClN2O/c1-3-17(8-9(2)7-16)13(18)10-4-5-12(15)11(14)6-10/h4-6,9H,3,8H2,1-2H3
InChIKeyXROBYPMSBATTEJ-UHFFFAOYSA-N
MW329.63 g/mol
LogP3.72
Rot. Bonds4

About 3-bromo-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide

3-bromo-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide (PubChem CID 103841866) has the molecular formula C13H14BrClN2O and a molecular weight of 329.63 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide.

Molecular Properties

Compound Name3-bromo-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
PubChem CID103841866
Molecular FormulaC13H14BrClN2O
Molecular Weight329.63 g/mol
Exact Mass328.00
IUPAC Name3-bromo-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
SMILESCCN(CC(C)C#N)C(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H14BrClN2O/c1-3-17(8-9(2)7-16)13(18)10-4-5-12(15)11(14)6-10/h4-6,9H,3,8H2,1-2H3
InChIKeyXROBYPMSBATTEJ-UHFFFAOYSA-N
XLogP3.72
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.63
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-bromo-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
CID 54906116
6-bromo-N-(2-cyanopropyl)-N-ethylnaphthalene-2-carboxamide
CID 115283254
3-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
CID 54979092
N-(2-cyanopropyl)-N-ethyl-3,4-dihydroxybenzamide
CID 113358258
4-amino-N-(2-cyanopropyl)-N-ethyl-3-methylbenzamide
CID 54906117
3-bromo-4-chloro-N,N-bis(2-methylpropyl)benzamide
CID 107999335
3-bromo-4-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzamide
CID 103842867
3-bromo-4-chloro-N-ethyl-N-(2-hydroxyethyl)benzamide
CID 103849938
3-(azepan-1-ylsulfonyl)-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
CID 60555557
N-(2-cyanopropyl)-N-ethyl-3-methyl-4-(methylamino)benzamide
CID 63213768
N-[(2S)-2-cyanopropyl]-N-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 94649673
4-amino-N-(2-cyanopropyl)-N-ethyl-3-methoxybenzamide
CID 104782607

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide?
The IUPAC name of 3-bromo-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide (CID 103841866) is 3-bromo-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide.
What is the SMILES notation for 3-bromo-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide?
The canonical SMILES for 3-bromo-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide is CCN(CC(C)C#N)C(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide?
The InChIKey is XROBYPMSBATTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O/c1-3-17(8-9(2)7-16)13(18)10-4-5-12(15)11(14)6-10/h4-6,9H,3,8H2,1-2H3.
What are the key properties of 3-bromo-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide?
3-bromo-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide has a molecular weight of 329.63 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide is sourced from PubChem (CID 103841866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).