4-cyano-N-(2-cyanopropyl)-N-methylbenzamide

C13H13N3O — CID 47205390

IUPAC4-cyano-N-(2-cyanopropyl)-N-methylbenzamide
SMILESCC(C#N)CN(C)C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C13H13N3O/c1-10(7-14)9-16(2)13(17)12-5-3-11(8-15)4-6-12/h3-6,10H,9H2,1-2H3
InChIKeyPPWODJRDMLABAB-UHFFFAOYSA-N
MW227.27 g/mol
LogP1.79
Rot. Bonds3

About 4-cyano-N-(2-cyanopropyl)-N-methylbenzamide

4-cyano-N-(2-cyanopropyl)-N-methylbenzamide (PubChem CID 47205390) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 4-cyano-N-(2-cyanopropyl)-N-methylbenzamide.

Molecular Properties

Compound Name4-cyano-N-(2-cyanopropyl)-N-methylbenzamide
PubChem CID47205390
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name4-cyano-N-(2-cyanopropyl)-N-methylbenzamide
SMILESCC(C#N)CN(C)C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C13H13N3O/c1-10(7-14)9-16(2)13(17)12-5-3-11(8-15)4-6-12/h3-6,10H,9H2,1-2H3
InChIKeyPPWODJRDMLABAB-UHFFFAOYSA-N
XLogP1.79
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(bromomethyl)-N-(2-cyanopropyl)-N-methylbenzamide
CID 102851359
N-[(2R)-2-cyanopropyl]-N-methyl-4-[methyl(propyl)amino]benzamide
CID 95048192
N-(2-cyanopropyl)-N-methylnaphthalene-2-carboxamide
CID 47205391
3-bromo-N-(2-cyanopropyl)-N,4-dimethylbenzamide
CID 79467465
4-amino-N-(2-cyanopropyl)-3-iodo-N-methylbenzamide
CID 112750818
4-cyano-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9475425
N-(2-aminoethyl)-4-cyano-N-methylbenzamide
CID 62681129
4-[2-[2-cyanopropyl(ethyl)amino]acetyl]benzonitrile
CID 62034878
N-(2-cyanopropyl)-N-methyl-3-propan-2-yloxybenzamide
CID 62919125
N-(2-cyanopropyl)-N,2,6-trimethylbenzamide
CID 113258335
N-(2-cyanopropyl)-2-fluoro-N-methylpyridine-4-carboxamide
CID 61293660
3-amino-N-(2-cyanopropyl)-4-ethoxy-N-methylbenzamide
CID 61116071

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(2-cyanopropyl)-N-methylbenzamide?
The IUPAC name of 4-cyano-N-(2-cyanopropyl)-N-methylbenzamide (CID 47205390) is 4-cyano-N-(2-cyanopropyl)-N-methylbenzamide.
What is the SMILES notation for 4-cyano-N-(2-cyanopropyl)-N-methylbenzamide?
The canonical SMILES for 4-cyano-N-(2-cyanopropyl)-N-methylbenzamide is CC(C#N)CN(C)C(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-cyano-N-(2-cyanopropyl)-N-methylbenzamide?
The InChIKey is PPWODJRDMLABAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-10(7-14)9-16(2)13(17)12-5-3-11(8-15)4-6-12/h3-6,10H,9H2,1-2H3.
What are the key properties of 4-cyano-N-(2-cyanopropyl)-N-methylbenzamide?
4-cyano-N-(2-cyanopropyl)-N-methylbenzamide has a molecular weight of 227.27 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(2-cyanopropyl)-N-methylbenzamide is sourced from PubChem (CID 47205390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).