2-bromo-N-(2-cyanopropyl)-N-methylbenzamide

C12H13BrN2O — CID 55021092

IUPAC2-bromo-N-(2-cyanopropyl)-N-methylbenzamide
SMILESCC(C#N)CN(C)C(=O)c1ccccc1Br
InChIInChI=1S/C12H13BrN2O/c1-9(7-14)8-15(2)12(16)10-5-3-4-6-11(10)13/h3-6,9H,8H2,1-2H3
InChIKeySKZMKFMXZUHGRU-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.68
Rot. Bonds3

About 2-bromo-N-(2-cyanopropyl)-N-methylbenzamide

2-bromo-N-(2-cyanopropyl)-N-methylbenzamide (PubChem CID 55021092) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 2-bromo-N-(2-cyanopropyl)-N-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(2-cyanopropyl)-N-methylbenzamide
PubChem CID55021092
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name2-bromo-N-(2-cyanopropyl)-N-methylbenzamide
SMILESCC(C#N)CN(C)C(=O)c1ccccc1Br
InChIInChI=1S/C12H13BrN2O/c1-9(7-14)8-15(2)12(16)10-5-3-4-6-11(10)13/h3-6,9H,8H2,1-2H3
InChIKeySKZMKFMXZUHGRU-UHFFFAOYSA-N
XLogP2.68
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-cyanopropyl)-3-hydroxy-N,2-dimethylbenzamide
CID 82829304
N-(2-cyanopropyl)-N-methyl-1-benzothiophene-3-carboxamide
CID 55012555
2-bromo-N-ethyl-N-methylbenzamide
CID 43243486
3-bromo-N-(2-cyanopropyl)-N,4-dimethylbenzamide
CID 79467465
N-(2-cyanopropyl)-N-methylquinoline-8-carboxamide
CID 47414728
N-(2-cyanopropyl)-N,2,6-trimethylbenzamide
CID 113258335
N-(2-cyanopropyl)-N-methylnaphthalene-2-carboxamide
CID 47205391
5-amino-N-(2-cyanopropyl)-N,2,4-trimethylbenzamide
CID 102705252
N-(2-cyanopropyl)-2,6-dimethoxy-N-methylbenzamide
CID 54990731
4-(bromomethyl)-N-(2-cyanopropyl)-N-methylbenzamide
CID 102851359
2-bromo-N-(2-cyanoethyl)-N-(2-methylpropyl)benzamide
CID 60654639
4-cyano-N-(2-cyanopropyl)-N-methylbenzamide
CID 47205390

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-cyanopropyl)-N-methylbenzamide?
The IUPAC name of 2-bromo-N-(2-cyanopropyl)-N-methylbenzamide (CID 55021092) is 2-bromo-N-(2-cyanopropyl)-N-methylbenzamide.
What is the SMILES notation for 2-bromo-N-(2-cyanopropyl)-N-methylbenzamide?
The canonical SMILES for 2-bromo-N-(2-cyanopropyl)-N-methylbenzamide is CC(C#N)CN(C)C(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-(2-cyanopropyl)-N-methylbenzamide?
The InChIKey is SKZMKFMXZUHGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c1-9(7-14)8-15(2)12(16)10-5-3-4-6-11(10)13/h3-6,9H,8H2,1-2H3.
What are the key properties of 2-bromo-N-(2-cyanopropyl)-N-methylbenzamide?
2-bromo-N-(2-cyanopropyl)-N-methylbenzamide has a molecular weight of 281.15 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-cyanopropyl)-N-methylbenzamide is sourced from PubChem (CID 55021092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).