3,4-dimethyl-5-[2-(methylamino)acetyl]benzonitrile

C12H14N2O — CID 117291022

IUPAC3,4-dimethyl-5-[2-(methylamino)acetyl]benzonitrile
SMILESCNCC(=O)c1cc(C#N)cc(C)c1C
InChIInChI=1S/C12H14N2O/c1-8-4-10(6-13)5-11(9(8)2)12(15)7-14-3/h4-5,14H,7H2,1-3H3
InChIKeyYHTMBTQKUFWLIP-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.58
Rot. Bonds3

About 3,4-dimethyl-5-[2-(methylamino)acetyl]benzonitrile

3,4-dimethyl-5-[2-(methylamino)acetyl]benzonitrile (PubChem CID 117291022) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 3,4-dimethyl-5-[2-(methylamino)acetyl]benzonitrile.

Molecular Properties

Compound Name3,4-dimethyl-5-[2-(methylamino)acetyl]benzonitrile
PubChem CID117291022
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name3,4-dimethyl-5-[2-(methylamino)acetyl]benzonitrile
SMILESCNCC(=O)c1cc(C#N)cc(C)c1C
InChIInChI=1S/C12H14N2O/c1-8-4-10(6-13)5-11(9(8)2)12(15)7-14-3/h4-5,14H,7H2,1-3H3
InChIKeyYHTMBTQKUFWLIP-UHFFFAOYSA-N
XLogP1.58
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-acetyl-4,5-dimethylbenzonitrile
CID 117277025
1-(2,3-dimethyl-5-propan-2-ylphenyl)-2-(methylamino)ethanone
CID 117313439
1-(4,5-dihydroxy-2,3-dimethylphenyl)-2-(methylamino)ethanone
CID 117298446
5-[2-(methylamino)acetyl]thiophene-3-carbonitrile
CID 82408925
3-(2-bromoacetyl)-5-iodo-4-methylbenzonitrile
CID 171025613
3-(2-chloroacetyl)-5-fluoro-4-methylbenzonitrile
CID 171011018
5-cyano-2-fluoro-3-methylbenzoic acid
CID 131072266
methyl 5-cyano-2-(hydroxymethyl)-3-methylbenzoate
CID 131589844
3-(2-chloroacetyl)-4-formyl-5-methylbenzonitrile
CID 171017686
3-(2-chloroacetyl)-5-formyl-4-methylbenzonitrile
CID 171017791
methyl 3-(aminomethyl)-5-cyano-2-methylbenzoate
CID 131493620
methyl 5-cyano-3-fluoro-2-methylbenzoate
CID 117283365

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-[2-(methylamino)acetyl]benzonitrile?
The IUPAC name of 3,4-dimethyl-5-[2-(methylamino)acetyl]benzonitrile (CID 117291022) is 3,4-dimethyl-5-[2-(methylamino)acetyl]benzonitrile.
What is the SMILES notation for 3,4-dimethyl-5-[2-(methylamino)acetyl]benzonitrile?
The canonical SMILES for 3,4-dimethyl-5-[2-(methylamino)acetyl]benzonitrile is CNCC(=O)c1cc(C#N)cc(C)c1C.
What is the InChIKey of 3,4-dimethyl-5-[2-(methylamino)acetyl]benzonitrile?
The InChIKey is YHTMBTQKUFWLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-8-4-10(6-13)5-11(9(8)2)12(15)7-14-3/h4-5,14H,7H2,1-3H3.
What are the key properties of 3,4-dimethyl-5-[2-(methylamino)acetyl]benzonitrile?
3,4-dimethyl-5-[2-(methylamino)acetyl]benzonitrile has a molecular weight of 202.26 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-[2-(methylamino)acetyl]benzonitrile is sourced from PubChem (CID 117291022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).