4-bromo-2-chloro-N-(2-cyanoethyl)-N-propan-2-ylbenzamide

C13H14BrClN2O — CID 54996542

IUPAC4-bromo-2-chloro-N-(2-cyanoethyl)-N-propan-2-ylbenzamide
SMILESCC(C)N(CCC#N)C(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C13H14BrClN2O/c1-9(2)17(7-3-6-16)13(18)11-5-4-10(14)8-12(11)15/h4-5,8-9H,3,7H2,1-2H3
InChIKeyLLRNKUGBGPVRCG-UHFFFAOYSA-N
MW329.63 g/mol
LogP3.87
Rot. Bonds4

About 4-bromo-2-chloro-N-(2-cyanoethyl)-N-propan-2-ylbenzamide

4-bromo-2-chloro-N-(2-cyanoethyl)-N-propan-2-ylbenzamide (PubChem CID 54996542) has the molecular formula C13H14BrClN2O and a molecular weight of 329.63 g/mol. Its IUPAC name is 4-bromo-2-chloro-N-(2-cyanoethyl)-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-bromo-2-chloro-N-(2-cyanoethyl)-N-propan-2-ylbenzamide
PubChem CID54996542
Molecular FormulaC13H14BrClN2O
Molecular Weight329.63 g/mol
Exact Mass328.00
IUPAC Name4-bromo-2-chloro-N-(2-cyanoethyl)-N-propan-2-ylbenzamide
SMILESCC(C)N(CCC#N)C(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C13H14BrClN2O/c1-9(2)17(7-3-6-16)13(18)11-5-4-10(14)8-12(11)15/h4-5,8-9H,3,7H2,1-2H3
InChIKeyLLRNKUGBGPVRCG-UHFFFAOYSA-N
XLogP3.87
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 ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-N-(2-cyanoethyl)-2-hydroxy-N-propan-2-ylbenzamide
CID 54997017
4-chloro-N-(2-cyanoethyl)-N-propan-2-ylpyridine-3-carboxamide
CID 81225108
2-chloro-N-(2-cyanoethyl)-N-propan-2-ylfuran-3-carboxamide
CID 106684802
4-bromo-N-(2-cyanoethyl)-N-propan-2-yl-1H-pyrrole-2-carboxamide
CID 55026442
2-chloro-N-(2-cyanoethyl)-N-propan-2-ylpyridine-3-carboxamide
CID 61040490
3-amino-6-bromo-N-(2-cyanoethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 114907871
3-chloro-N-(2-cyanoethyl)-5-methyl-N-propan-2-ylbenzamide
CID 81005610
4-bromo-N-(2-cyanoethyl)-N,1-di(propan-2-yl)pyrrole-2-carboxamide
CID 54877538
2,4-dibromo-N-propan-2-yl-N-propylbenzamide
CID 107951573
4-bromo-N-(cyanomethyl)-2-methoxy-N-propan-2-ylbenzamide
CID 80548287
3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]propanoic acid
CID 60830882
4-bromo-N-(1-bromopropan-2-yl)-2-chloro-N-methylbenzamide
CID 104556236

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-N-(2-cyanoethyl)-N-propan-2-ylbenzamide?
The IUPAC name of 4-bromo-2-chloro-N-(2-cyanoethyl)-N-propan-2-ylbenzamide (CID 54996542) is 4-bromo-2-chloro-N-(2-cyanoethyl)-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-bromo-2-chloro-N-(2-cyanoethyl)-N-propan-2-ylbenzamide?
The canonical SMILES for 4-bromo-2-chloro-N-(2-cyanoethyl)-N-propan-2-ylbenzamide is CC(C)N(CCC#N)C(=O)c1ccc(Br)cc1Cl.
What is the InChIKey of 4-bromo-2-chloro-N-(2-cyanoethyl)-N-propan-2-ylbenzamide?
The InChIKey is LLRNKUGBGPVRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O/c1-9(2)17(7-3-6-16)13(18)11-5-4-10(14)8-12(11)15/h4-5,8-9H,3,7H2,1-2H3.
What are the key properties of 4-bromo-2-chloro-N-(2-cyanoethyl)-N-propan-2-ylbenzamide?
4-bromo-2-chloro-N-(2-cyanoethyl)-N-propan-2-ylbenzamide has a molecular weight of 329.63 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-N-(2-cyanoethyl)-N-propan-2-ylbenzamide is sourced from PubChem (CID 54996542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).