N-(2-cyanoethyl)-N,3,4-trimethylbenzamide

C13H16N2O — CID 2215664

IUPACN-(2-cyanoethyl)-N,3,4-trimethylbenzamide
SMILESCc1ccc(C(=O)N(C)CCC#N)cc1C
InChIInChI=1S/C13H16N2O/c1-10-5-6-12(9-11(10)2)13(16)15(3)8-4-7-14/h5-6,9H,4,8H2,1-3H3
InChIKeyOLKAYEPTVDKWKX-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.29
Rot. Bonds3

About N-(2-cyanoethyl)-N,3,4-trimethylbenzamide

N-(2-cyanoethyl)-N,3,4-trimethylbenzamide (PubChem CID 2215664) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N,3,4-trimethylbenzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N,3,4-trimethylbenzamide
PubChem CID2215664
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC NameN-(2-cyanoethyl)-N,3,4-trimethylbenzamide
SMILESCc1ccc(C(=O)N(C)CCC#N)cc1C
InChIInChI=1S/C13H16N2O/c1-10-5-6-12(9-11(10)2)13(16)15(3)8-4-7-14/h5-6,9H,4,8H2,1-3H3
InChIKeyOLKAYEPTVDKWKX-UHFFFAOYSA-N
XLogP2.29
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N,4-dimethylbenzamide
CID 81476306
N-(2-methoxyethyl)-N,3,4-trimethylbenzamide
CID 130399829
N-(2-cyanoethyl)-3,5-dihydroxy-N-methylbenzamide
CID 103892231
N-(2-cyanoethyl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103997858
N-(2-cyanoethyl)-2-(3,4-dimethylphenyl)sulfanyl-N-methylacetamide
CID 43213482
N-(2-cyanoethyl)-3-fluoro-N-methyl-4-nitrobenzamide
CID 62680558
N-(2-cyanoethyl)-3-(3,4-dimethylphenoxy)-N-methylpropanamide
CID 43243762
5-(3,4-dimethylphenyl)-5-oxopentanenitrile
CID 82076500
N-(2-cyanoethyl)-3-(3,4-dimethylphenyl)sulfanyl-N-methylpropanamide
CID 43214065
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
CID 61184354
N-(2-cyanoethyl)-N-methyl-4-propoxybenzamide
CID 8778883
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387313

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N,3,4-trimethylbenzamide?
The IUPAC name of N-(2-cyanoethyl)-N,3,4-trimethylbenzamide (CID 2215664) is N-(2-cyanoethyl)-N,3,4-trimethylbenzamide.
What is the SMILES notation for N-(2-cyanoethyl)-N,3,4-trimethylbenzamide?
The canonical SMILES for N-(2-cyanoethyl)-N,3,4-trimethylbenzamide is Cc1ccc(C(=O)N(C)CCC#N)cc1C.
What is the InChIKey of N-(2-cyanoethyl)-N,3,4-trimethylbenzamide?
The InChIKey is OLKAYEPTVDKWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-10-5-6-12(9-11(10)2)13(16)15(3)8-4-7-14/h5-6,9H,4,8H2,1-3H3.
What are the key properties of N-(2-cyanoethyl)-N,3,4-trimethylbenzamide?
N-(2-cyanoethyl)-N,3,4-trimethylbenzamide has a molecular weight of 216.28 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N,3,4-trimethylbenzamide is sourced from PubChem (CID 2215664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).