2-(3-chloro-2-cyano-N-propylanilino)-N,N-dimethylacetamide

C14H18ClN3O — CID 62495381

IUPAC2-(3-chloro-2-cyano-N-propylanilino)-N,N-dimethylacetamide
SMILESCCCN(CC(=O)N(C)C)c1cccc(Cl)c1C#N
InChIInChI=1S/C14H18ClN3O/c1-4-8-18(10-14(19)17(2)3)13-7-5-6-12(15)11(13)9-16/h5-7H,4,8,10H2,1-3H3
InChIKeyIBVCBPWWMYFWFJ-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.52
Rot. Bonds5

About 2-(3-chloro-2-cyano-N-propylanilino)-N,N-dimethylacetamide

2-(3-chloro-2-cyano-N-propylanilino)-N,N-dimethylacetamide (PubChem CID 62495381) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 2-(3-chloro-2-cyano-N-propylanilino)-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-(3-chloro-2-cyano-N-propylanilino)-N,N-dimethylacetamide
PubChem CID62495381
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name2-(3-chloro-2-cyano-N-propylanilino)-N,N-dimethylacetamide
SMILESCCCN(CC(=O)N(C)C)c1cccc(Cl)c1C#N
InChIInChI=1S/C14H18ClN3O/c1-4-8-18(10-14(19)17(2)3)13-7-5-6-12(15)11(13)9-16/h5-7H,4,8,10H2,1-3H3
InChIKeyIBVCBPWWMYFWFJ-UHFFFAOYSA-N
XLogP2.52
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-6-[2-hydroxyethyl(propyl)amino]benzonitrile
CID 62497864
2-(3-chloro-2-cyano-N-ethylanilino)acetamide
CID 103102393
2-(3-chloro-2-cyano-N-methylanilino)-N,N-diethylacetamide
CID 60678246
ethyl 2-(3-chloro-2-cyano-N-methylanilino)acetate
CID 62496387
2-[butyl(methyl)amino]-6-chlorobenzonitrile
CID 60678513
2-(4-cyano-2-methyl-N-propylanilino)-N,N-dimethylacetamide
CID 54990395
2-(3-chloro-2-cyano-N-prop-2-enylanilino)acetic acid
CID 79265430
3-(3-chloro-2-cyano-N-methylanilino)-N-methylpropanamide
CID 106915465
2-(N-tert-butyl-3-chloro-2-cyanoanilino)acetic acid
CID 79269086
2-(3-chloro-N-ethyl-2-formylanilino)-N,N-dimethylacetamide
CID 54948718
methyl 3-[3-chloro-2-cyano-N-(2-methoxyethyl)anilino]propanoate
CID 115534536
2-chloro-6-[ethyl(2-ethylbutyl)amino]benzonitrile
CID 63510789

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-cyano-N-propylanilino)-N,N-dimethylacetamide?
The IUPAC name of 2-(3-chloro-2-cyano-N-propylanilino)-N,N-dimethylacetamide (CID 62495381) is 2-(3-chloro-2-cyano-N-propylanilino)-N,N-dimethylacetamide.
What is the SMILES notation for 2-(3-chloro-2-cyano-N-propylanilino)-N,N-dimethylacetamide?
The canonical SMILES for 2-(3-chloro-2-cyano-N-propylanilino)-N,N-dimethylacetamide is CCCN(CC(=O)N(C)C)c1cccc(Cl)c1C#N.
What is the InChIKey of 2-(3-chloro-2-cyano-N-propylanilino)-N,N-dimethylacetamide?
The InChIKey is IBVCBPWWMYFWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-4-8-18(10-14(19)17(2)3)13-7-5-6-12(15)11(13)9-16/h5-7H,4,8,10H2,1-3H3.
What are the key properties of 2-(3-chloro-2-cyano-N-propylanilino)-N,N-dimethylacetamide?
2-(3-chloro-2-cyano-N-propylanilino)-N,N-dimethylacetamide has a molecular weight of 279.77 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-cyano-N-propylanilino)-N,N-dimethylacetamide is sourced from PubChem (CID 62495381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).