N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-cyano-3,3-dimethylbutanamide

C15H18BrClN2O — CID 67796278

IUPACN-[1-(4-bromo-2-chlorophenyl)ethyl]-2-cyano-3,3-dimethylbutanamide
SMILESCC(NC(=O)C(C#N)C(C)(C)C)c1ccc(Br)cc1Cl
InChIInChI=1S/C15H18BrClN2O/c1-9(11-6-5-10(16)7-13(11)17)19-14(20)12(8-18)15(2,3)4/h5-7,9,12H,1-4H3,(H,19,20)
InChIKeyCUZRQUCSOCTCIO-UHFFFAOYSA-N
MW357.68 g/mol
LogP4.47
Rot. Bonds3

About N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-cyano-3,3-dimethylbutanamide

N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-cyano-3,3-dimethylbutanamide (PubChem CID 67796278) has the molecular formula C15H18BrClN2O and a molecular weight of 357.68 g/mol. Its IUPAC name is N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-cyano-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[1-(4-bromo-2-chlorophenyl)ethyl]-2-cyano-3,3-dimethylbutanamide
PubChem CID67796278
Molecular FormulaC15H18BrClN2O
Molecular Weight357.68 g/mol
Exact Mass356.03
IUPAC NameN-[1-(4-bromo-2-chlorophenyl)ethyl]-2-cyano-3,3-dimethylbutanamide
SMILESCC(NC(=O)C(C#N)C(C)(C)C)c1ccc(Br)cc1Cl
InChIInChI=1S/C15H18BrClN2O/c1-9(11-6-5-10(16)7-13(11)17)19-14(20)12(8-18)15(2,3)4/h5-7,9,12H,1-4H3,(H,19,20)
InChIKeyCUZRQUCSOCTCIO-UHFFFAOYSA-N
XLogP4.47
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.68
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-2-chlorophenyl)-N-[(2-methylpropan-2-yl)oxy]ethanamine
CID 82774226
3-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-methylpropanenitrile
CID 82773340
2-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-methylbutanoic acid
CID 82773931
N-(5-bromo-2-chlorophenyl)-2-cyano-3-methylbutanamide
CID 55132641
2,5-dibromo-N-[1-(2,4-dichlorophenyl)ethyl]benzamide
CID 114370055
(2S)-2-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide
CID 2118112
N-[1-(4-bromo-2-chlorophenyl)ethyl]-2,2-dimethylbutan-1-amine
CID 103460430
2-[1-(4-bromo-2-chlorophenyl)ethyl-tert-butylamino]acetic acid
CID 82781210
4-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-chloroaniline
CID 82773321
2-amino-N-[1-(2,4-dichlorophenyl)ethyl]propanamide
CID 43176389
N-[2-(4-bromo-2-chlorophenyl)propyl]-2-methylpropan-2-amine
CID 82780847
2-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-phenylacetic acid
CID 82775621

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-cyano-3,3-dimethylbutanamide?
The IUPAC name of N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-cyano-3,3-dimethylbutanamide (CID 67796278) is N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-cyano-3,3-dimethylbutanamide.
What is the SMILES notation for N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-cyano-3,3-dimethylbutanamide?
The canonical SMILES for N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-cyano-3,3-dimethylbutanamide is CC(NC(=O)C(C#N)C(C)(C)C)c1ccc(Br)cc1Cl.
What is the InChIKey of N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-cyano-3,3-dimethylbutanamide?
The InChIKey is CUZRQUCSOCTCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrClN2O/c1-9(11-6-5-10(16)7-13(11)17)19-14(20)12(8-18)15(2,3)4/h5-7,9,12H,1-4H3,(H,19,20).
What are the key properties of N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-cyano-3,3-dimethylbutanamide?
N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-cyano-3,3-dimethylbutanamide has a molecular weight of 357.68 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-cyano-3,3-dimethylbutanamide is sourced from PubChem (CID 67796278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).