3-chloro-N-(1-cyanobutan-2-yl)-4-methylbenzamide

C13H15ClN2O — CID 63195232

IUPAC3-chloro-N-(1-cyanobutan-2-yl)-4-methylbenzamide
SMILESCCC(CC#N)NC(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C13H15ClN2O/c1-3-11(6-7-15)16-13(17)10-5-4-9(2)12(14)8-10/h4-5,8,11H,3,6H2,1-2H3,(H,16,17)
InChIKeyYSABBWIOIGXFMF-UHFFFAOYSA-N
MW250.73 g/mol
LogP3.07
Rot. Bonds4

About 3-chloro-N-(1-cyanobutan-2-yl)-4-methylbenzamide

3-chloro-N-(1-cyanobutan-2-yl)-4-methylbenzamide (PubChem CID 63195232) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 3-chloro-N-(1-cyanobutan-2-yl)-4-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-(1-cyanobutan-2-yl)-4-methylbenzamide
PubChem CID63195232
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name3-chloro-N-(1-cyanobutan-2-yl)-4-methylbenzamide
SMILESCCC(CC#N)NC(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C13H15ClN2O/c1-3-11(6-7-15)16-13(17)10-5-4-9(2)12(14)8-10/h4-5,8,11H,3,6H2,1-2H3,(H,16,17)
InChIKeyYSABBWIOIGXFMF-UHFFFAOYSA-N
XLogP3.07
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-N-hex-5-yn-3-yl-4-methylbenzamide
CID 115647116
N-(1-aminobutan-2-yl)-3-chloro-4-methylbenzamide
CID 65193516
4-bromo-N-(1-cyanobutan-2-yl)-3-hydroxybenzamide
CID 113442307
3-chloro-N-(1-cyanoethyl)-4-methylbenzamide
CID 63195497
N-(1-cyanobutan-2-yl)-2,4-dimethylbenzamide
CID 62646698
3-bromo-5-chloro-N-(1-cyanobutan-2-yl)benzamide
CID 104694810
N-(1-cyanobutan-2-yl)-4-hydroxy-2-methylbenzamide
CID 75507222
5-bromo-N-(1-cyanobutan-2-yl)-2-methylbenzamide
CID 65308104
N-(1-cyanobutan-2-yl)pyridine-4-carboxamide
CID 62648128
4-bromo-2-chloro-N-(1-cyanobutan-2-yl)benzamide
CID 62646522
3-chloro-N-cyano-4-methylbenzamide
CID 79194482
N-(1-cyanobutan-2-yl)-3,4,5-trifluorobenzamide
CID 63185622

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1-cyanobutan-2-yl)-4-methylbenzamide?
The IUPAC name of 3-chloro-N-(1-cyanobutan-2-yl)-4-methylbenzamide (CID 63195232) is 3-chloro-N-(1-cyanobutan-2-yl)-4-methylbenzamide.
What is the SMILES notation for 3-chloro-N-(1-cyanobutan-2-yl)-4-methylbenzamide?
The canonical SMILES for 3-chloro-N-(1-cyanobutan-2-yl)-4-methylbenzamide is CCC(CC#N)NC(=O)c1ccc(C)c(Cl)c1.
What is the InChIKey of 3-chloro-N-(1-cyanobutan-2-yl)-4-methylbenzamide?
The InChIKey is YSABBWIOIGXFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-3-11(6-7-15)16-13(17)10-5-4-9(2)12(14)8-10/h4-5,8,11H,3,6H2,1-2H3,(H,16,17).
What are the key properties of 3-chloro-N-(1-cyanobutan-2-yl)-4-methylbenzamide?
3-chloro-N-(1-cyanobutan-2-yl)-4-methylbenzamide has a molecular weight of 250.73 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1-cyanobutan-2-yl)-4-methylbenzamide is sourced from PubChem (CID 63195232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).