3-chloro-N-(3-cyanopentan-3-yl)-4-methylbenzamide

C14H17ClN2O — CID 55163737

IUPAC3-chloro-N-(3-cyanopentan-3-yl)-4-methylbenzamide
SMILESCCC(C#N)(CC)NC(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C14H17ClN2O/c1-4-14(5-2,9-16)17-13(18)11-7-6-10(3)12(15)8-11/h6-8H,4-5H2,1-3H3,(H,17,18)
InChIKeyCCSOLERRJVILBK-UHFFFAOYSA-N
MW264.76 g/mol
LogP3.46
Rot. Bonds4

About 3-chloro-N-(3-cyanopentan-3-yl)-4-methylbenzamide

3-chloro-N-(3-cyanopentan-3-yl)-4-methylbenzamide (PubChem CID 55163737) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 3-chloro-N-(3-cyanopentan-3-yl)-4-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-(3-cyanopentan-3-yl)-4-methylbenzamide
PubChem CID55163737
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name3-chloro-N-(3-cyanopentan-3-yl)-4-methylbenzamide
SMILESCCC(C#N)(CC)NC(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C14H17ClN2O/c1-4-14(5-2,9-16)17-13(18)11-7-6-10(3)12(15)8-11/h6-8H,4-5H2,1-3H3,(H,17,18)
InChIKeyCCSOLERRJVILBK-UHFFFAOYSA-N
XLogP3.46
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-N-cyano-4-methylbenzamide
CID 79194482
3,4-dichloro-N-(2-cyanobutan-2-yl)benzamide
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N-(3-cyanopentan-3-yl)-3,4-dimethoxybenzamide
CID 61119027
N-(3-cyanopentan-3-yl)-4-methylsulfanylbenzamide
CID 79215618
3-chloro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-methylbenzamide
CID 103895299
3-chloro-N-(3-cyanopentan-3-yl)thiophene-2-carboxamide
CID 80644116
3-chloro-N-(1-cyanobutan-2-yl)-4-methylbenzamide
CID 63195232
4-bromo-3-chloro-N-(2-cyanobutan-2-yl)benzamide
CID 80998085
3-chloro-N-(1-cyanoethyl)-4-methylbenzamide
CID 63195497
N-(1-amino-2-cyclopropylpropan-2-yl)-3-chloro-4-methylbenzamide;hydrochloride
CID 119574274
N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-3-chloro-4-methylbenzamide
CID 76988274
3-chloro-N-(2-cyanobutan-2-yl)-4-nitrobenzamide
CID 103873377

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-cyanopentan-3-yl)-4-methylbenzamide?
The IUPAC name of 3-chloro-N-(3-cyanopentan-3-yl)-4-methylbenzamide (CID 55163737) is 3-chloro-N-(3-cyanopentan-3-yl)-4-methylbenzamide.
What is the SMILES notation for 3-chloro-N-(3-cyanopentan-3-yl)-4-methylbenzamide?
The canonical SMILES for 3-chloro-N-(3-cyanopentan-3-yl)-4-methylbenzamide is CCC(C#N)(CC)NC(=O)c1ccc(C)c(Cl)c1.
What is the InChIKey of 3-chloro-N-(3-cyanopentan-3-yl)-4-methylbenzamide?
The InChIKey is CCSOLERRJVILBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c1-4-14(5-2,9-16)17-13(18)11-7-6-10(3)12(15)8-11/h6-8H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 3-chloro-N-(3-cyanopentan-3-yl)-4-methylbenzamide?
3-chloro-N-(3-cyanopentan-3-yl)-4-methylbenzamide has a molecular weight of 264.76 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-cyanopentan-3-yl)-4-methylbenzamide is sourced from PubChem (CID 55163737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).