N,N-bis(2-cyanoethyl)-3-methylbenzamide

C14H15N3O — CID 2204619

IUPACN,N-bis(2-cyanoethyl)-3-methylbenzamide
SMILESCc1cccc(C(=O)N(CCC#N)CCC#N)c1
InChIInChI=1S/C14H15N3O/c1-12-5-2-6-13(11-12)14(18)17(9-3-7-15)10-4-8-16/h2,5-6,11H,3-4,9-10H2,1H3
InChIKeyNNYQFQLHNBEPHK-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.26
Rot. Bonds5

About N,N-bis(2-cyanoethyl)-3-methylbenzamide

N,N-bis(2-cyanoethyl)-3-methylbenzamide (PubChem CID 2204619) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is N,N-bis(2-cyanoethyl)-3-methylbenzamide.

Molecular Properties

Compound NameN,N-bis(2-cyanoethyl)-3-methylbenzamide
PubChem CID2204619
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC NameN,N-bis(2-cyanoethyl)-3-methylbenzamide
SMILESCc1cccc(C(=O)N(CCC#N)CCC#N)c1
InChIInChI=1S/C14H15N3O/c1-12-5-2-6-13(11-12)14(18)17(9-3-7-15)10-4-8-16/h2,5-6,11H,3-4,9-10H2,1H3
InChIKeyNNYQFQLHNBEPHK-UHFFFAOYSA-N
XLogP2.26
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-bis(2-cyanoethyl)-3-methoxybenzamide
CID 4626859
N,N-bis(2-hydroxyethyl)-3-methylbenzamide
CID 60653227
N,N-bis(2-cyanoethyl)-3-nitrobenzamide
CID 2205161
3-methyl-N,N-di(undecyl)benzamide
CID 533252
N,N-bis(2-cyanoethyl)-2,4-dimethylbenzamide
CID 51180457
N,N-bis(2-cyanoethyl)-3-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 166211949
methyl 3-[2-cyanoethyl-(3-methylphenyl)carbamoyl]benzoate
CID 47092177
N-(2-cyanoethyl)-3-iodo-N-(2-methylpropyl)benzamide
CID 60654556
N,N-bis(2-cyanoethyl)-2-(3-methylanilino)acetamide
CID 78821946
N-(cyanomethyl)-3-methylbenzamide;ethane
CID 145337674
3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N-(2-methoxyethyl)benzamide
CID 63286904
1-N,1-N,3-N,3-N-tetrakis(cyanomethyl)benzene-1,3-dicarboxamide
CID 668910

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-cyanoethyl)-3-methylbenzamide?
The IUPAC name of N,N-bis(2-cyanoethyl)-3-methylbenzamide (CID 2204619) is N,N-bis(2-cyanoethyl)-3-methylbenzamide.
What is the SMILES notation for N,N-bis(2-cyanoethyl)-3-methylbenzamide?
The canonical SMILES for N,N-bis(2-cyanoethyl)-3-methylbenzamide is Cc1cccc(C(=O)N(CCC#N)CCC#N)c1.
What is the InChIKey of N,N-bis(2-cyanoethyl)-3-methylbenzamide?
The InChIKey is NNYQFQLHNBEPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O/c1-12-5-2-6-13(11-12)14(18)17(9-3-7-15)10-4-8-16/h2,5-6,11H,3-4,9-10H2,1H3.
What are the key properties of N,N-bis(2-cyanoethyl)-3-methylbenzamide?
N,N-bis(2-cyanoethyl)-3-methylbenzamide has a molecular weight of 241.29 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-cyanoethyl)-3-methylbenzamide is sourced from PubChem (CID 2204619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).