3-bromo-N-(2-cyanopropyl)-N,4-dimethylbenzamide

C13H15BrN2O — CID 79467465

IUPAC3-bromo-N-(2-cyanopropyl)-N,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(C)CC(C)C#N)cc1Br
InChIInChI=1S/C13H15BrN2O/c1-9(7-15)8-16(3)13(17)11-5-4-10(2)12(14)6-11/h4-6,9H,8H2,1-3H3
InChIKeyNKYASXRGEKEFKE-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.99
Rot. Bonds3

About 3-bromo-N-(2-cyanopropyl)-N,4-dimethylbenzamide

3-bromo-N-(2-cyanopropyl)-N,4-dimethylbenzamide (PubChem CID 79467465) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 3-bromo-N-(2-cyanopropyl)-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(2-cyanopropyl)-N,4-dimethylbenzamide
PubChem CID79467465
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name3-bromo-N-(2-cyanopropyl)-N,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(C)CC(C)C#N)cc1Br
InChIInChI=1S/C13H15BrN2O/c1-9(7-15)8-16(3)13(17)11-5-4-10(2)12(14)6-11/h4-6,9H,8H2,1-3H3
InChIKeyNKYASXRGEKEFKE-UHFFFAOYSA-N
XLogP2.99
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-cyanopropyl)-N-methylnaphthalene-2-carboxamide
CID 47205391
4-(bromomethyl)-N-(2-cyanopropyl)-N-methylbenzamide
CID 102851359
4-amino-N-(2-cyanopropyl)-3-iodo-N-methylbenzamide
CID 112750818
4-cyano-N-(2-cyanopropyl)-N-methylbenzamide
CID 47205390
5-bromo-N-[(2S)-2-cyanopropyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 94797685
5-amino-N-(2-cyanopropyl)-N,2,4-trimethylbenzamide
CID 102705252
3-bromo-N-[(4-cyanophenyl)methyl]-N,4-dimethylbenzamide
CID 79459673
2-bromo-N-(2-cyanopropyl)-N-methylbenzamide
CID 55021092
N-(2-cyanopropyl)-N-methyl-3-propan-2-yloxybenzamide
CID 62919125
N-[(2R)-2-cyanopropyl]-N-methyl-4-[methyl(propyl)amino]benzamide
CID 95048192
3-bromo-N,N-bis(cyanomethyl)-4-methylbenzamide
CID 79462556
N-(2-amino-2-oxoethyl)-3-bromo-N,4-dimethylbenzamide
CID 79466936

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-cyanopropyl)-N,4-dimethylbenzamide?
The IUPAC name of 3-bromo-N-(2-cyanopropyl)-N,4-dimethylbenzamide (CID 79467465) is 3-bromo-N-(2-cyanopropyl)-N,4-dimethylbenzamide.
What is the SMILES notation for 3-bromo-N-(2-cyanopropyl)-N,4-dimethylbenzamide?
The canonical SMILES for 3-bromo-N-(2-cyanopropyl)-N,4-dimethylbenzamide is Cc1ccc(C(=O)N(C)CC(C)C#N)cc1Br.
What is the InChIKey of 3-bromo-N-(2-cyanopropyl)-N,4-dimethylbenzamide?
The InChIKey is NKYASXRGEKEFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-9(7-15)8-16(3)13(17)11-5-4-10(2)12(14)6-11/h4-6,9H,8H2,1-3H3.
What are the key properties of 3-bromo-N-(2-cyanopropyl)-N,4-dimethylbenzamide?
3-bromo-N-(2-cyanopropyl)-N,4-dimethylbenzamide has a molecular weight of 295.18 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-cyanopropyl)-N,4-dimethylbenzamide is sourced from PubChem (CID 79467465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).