N-[1-(3-chlorophenyl)ethyl]-2-cyano-N,2-dimethylbutanamide

C15H19ClN2O — CID 114291470

IUPACN-[1-(3-chlorophenyl)ethyl]-2-cyano-N,2-dimethylbutanamide
SMILESCCC(C)(C#N)C(=O)N(C)C(C)c1cccc(Cl)c1
InChIInChI=1S/C15H19ClN2O/c1-5-15(3,10-17)14(19)18(4)11(2)12-7-6-8-13(16)9-12/h6-9,11H,5H2,1-4H3
InChIKeyMHDJIMFVULHVBU-UHFFFAOYSA-N
MW278.78 g/mol
LogP3.80
Rot. Bonds4

About N-[1-(3-chlorophenyl)ethyl]-2-cyano-N,2-dimethylbutanamide

N-[1-(3-chlorophenyl)ethyl]-2-cyano-N,2-dimethylbutanamide (PubChem CID 114291470) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)ethyl]-2-cyano-N,2-dimethylbutanamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)ethyl]-2-cyano-N,2-dimethylbutanamide
PubChem CID114291470
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC NameN-[1-(3-chlorophenyl)ethyl]-2-cyano-N,2-dimethylbutanamide
SMILESCCC(C)(C#N)C(=O)N(C)C(C)c1cccc(Cl)c1
InChIInChI=1S/C15H19ClN2O/c1-5-15(3,10-17)14(19)18(4)11(2)12-7-6-8-13(16)9-12/h6-9,11H,5H2,1-4H3
InChIKeyMHDJIMFVULHVBU-UHFFFAOYSA-N
XLogP3.80
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(3-chlorophenyl)ethyl]-2-(ethylamino)-N,2-dimethylpropanamide
CID 62836468
ethyl 2-[1-(3-chlorophenyl)ethyl-methylamino]-2-oxoacetate
CID 62979257
N-[1-(3-chlorophenyl)ethyl]-1-cyano-N-methylcyclopropane-1-carboxamide
CID 80592438
N-[1-(3-chlorophenyl)ethyl]-3-(ethylamino)-N,2-dimethylpropanamide
CID 62852041
5-[1-(3-chlorophenyl)ethyl-methylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62935268
(2S)-2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-N,3-dimethylbutanamide
CID 93469731
2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid
CID 62984958
N-[1-(4-chlorophenyl)ethyl]-2-cyano-N,2-dimethylpropanamide
CID 55141055
2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]-methylamino]acetic acid
CID 62983892
N-[1-(3-chlorophenyl)ethyl]-2-(2-cyanophenoxy)-N-methylacetamide
CID 134053880
1-[1-(3-chlorophenyl)ethyl-methylamino]-2-methylpropan-2-ol
CID 62980622
ethyl 2-[1-(3-chlorophenyl)ethyl-methylamino]propanoate
CID 62979536

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)ethyl]-2-cyano-N,2-dimethylbutanamide?
The IUPAC name of N-[1-(3-chlorophenyl)ethyl]-2-cyano-N,2-dimethylbutanamide (CID 114291470) is N-[1-(3-chlorophenyl)ethyl]-2-cyano-N,2-dimethylbutanamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)ethyl]-2-cyano-N,2-dimethylbutanamide?
The canonical SMILES for N-[1-(3-chlorophenyl)ethyl]-2-cyano-N,2-dimethylbutanamide is CCC(C)(C#N)C(=O)N(C)C(C)c1cccc(Cl)c1.
What is the InChIKey of N-[1-(3-chlorophenyl)ethyl]-2-cyano-N,2-dimethylbutanamide?
The InChIKey is MHDJIMFVULHVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O/c1-5-15(3,10-17)14(19)18(4)11(2)12-7-6-8-13(16)9-12/h6-9,11H,5H2,1-4H3.
What are the key properties of N-[1-(3-chlorophenyl)ethyl]-2-cyano-N,2-dimethylbutanamide?
N-[1-(3-chlorophenyl)ethyl]-2-cyano-N,2-dimethylbutanamide has a molecular weight of 278.78 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)ethyl]-2-cyano-N,2-dimethylbutanamide is sourced from PubChem (CID 114291470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).