3-(3-chloro-2-cyano-N-methylanilino)-N-methylpropanamide

C12H14ClN3O — CID 106915465

IUPAC3-(3-chloro-2-cyano-N-methylanilino)-N-methylpropanamide
SMILESCNC(=O)CCN(C)c1cccc(Cl)c1C#N
InChIInChI=1S/C12H14ClN3O/c1-15-12(17)6-7-16(2)11-5-3-4-10(13)9(11)8-14/h3-5H,6-7H2,1-2H3,(H,15,17)
InChIKeyPSDHHZTYMQFTFC-UHFFFAOYSA-N
MW251.72 g/mol
LogP1.78
Rot. Bonds4

About 3-(3-chloro-2-cyano-N-methylanilino)-N-methylpropanamide

3-(3-chloro-2-cyano-N-methylanilino)-N-methylpropanamide (PubChem CID 106915465) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 3-(3-chloro-2-cyano-N-methylanilino)-N-methylpropanamide.

Molecular Properties

Compound Name3-(3-chloro-2-cyano-N-methylanilino)-N-methylpropanamide
PubChem CID106915465
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name3-(3-chloro-2-cyano-N-methylanilino)-N-methylpropanamide
SMILESCNC(=O)CCN(C)c1cccc(Cl)c1C#N
InChIInChI=1S/C12H14ClN3O/c1-15-12(17)6-7-16(2)11-5-3-4-10(13)9(11)8-14/h3-5H,6-7H2,1-2H3,(H,15,17)
InChIKeyPSDHHZTYMQFTFC-UHFFFAOYSA-N
XLogP1.78
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-cyano-3-pyridinyl)-methylamino]-N-methylpropanamide
CID 106915472
2-[butyl(methyl)amino]-6-chlorobenzonitrile
CID 60678513
ethyl 2-(3-chloro-2-cyano-N-methylanilino)acetate
CID 62496387
2-(3-chloro-2-cyano-N-methylanilino)-N,N-diethylacetamide
CID 60678246
2-chloro-6-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 55161481
4-(3-chloro-2-cyanophenoxy)-N-methylbutanamide
CID 113277276
3-[3-chloro-2-[(2-methoxyethylamino)methyl]-N-methylanilino]-N-methylpropanamide
CID 106916724
methyl 3-[3-chloro-2-cyano-N-(2-methoxyethyl)anilino]propanoate
CID 115534536
2-(3-chloro-2-cyano-N-propylanilino)-N,N-dimethylacetamide
CID 62495381
2-[(3-amino-2,2-dimethylpropyl)-methylamino]-6-chlorobenzonitrile
CID 79652568
3-[4-chloro-N-methyl-2-(methylaminomethyl)anilino]-N-methylpropanamide
CID 106916712
3-[2-(ethylaminomethyl)-N-methylanilino]-N-methylpropanamide
CID 106916760

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-cyano-N-methylanilino)-N-methylpropanamide?
The IUPAC name of 3-(3-chloro-2-cyano-N-methylanilino)-N-methylpropanamide (CID 106915465) is 3-(3-chloro-2-cyano-N-methylanilino)-N-methylpropanamide.
What is the SMILES notation for 3-(3-chloro-2-cyano-N-methylanilino)-N-methylpropanamide?
The canonical SMILES for 3-(3-chloro-2-cyano-N-methylanilino)-N-methylpropanamide is CNC(=O)CCN(C)c1cccc(Cl)c1C#N.
What is the InChIKey of 3-(3-chloro-2-cyano-N-methylanilino)-N-methylpropanamide?
The InChIKey is PSDHHZTYMQFTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-15-12(17)6-7-16(2)11-5-3-4-10(13)9(11)8-14/h3-5H,6-7H2,1-2H3,(H,15,17).
What are the key properties of 3-(3-chloro-2-cyano-N-methylanilino)-N-methylpropanamide?
3-(3-chloro-2-cyano-N-methylanilino)-N-methylpropanamide has a molecular weight of 251.72 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-cyano-N-methylanilino)-N-methylpropanamide is sourced from PubChem (CID 106915465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).