N-[2-(5-bromo-2-methylphenyl)ethyl]-2-cyano-N,3-dimethylbutanamide

C16H21BrN2O — CID 115188674

IUPACN-[2-(5-bromo-2-methylphenyl)ethyl]-2-cyano-N,3-dimethylbutanamide
SMILESCc1ccc(Br)cc1CCN(C)C(=O)C(C#N)C(C)C
InChIInChI=1S/C16H21BrN2O/c1-11(2)15(10-18)16(20)19(4)8-7-13-9-14(17)6-5-12(13)3/h5-6,9,11,15H,7-8H2,1-4H3
InChIKeyKRJIBBBCIGFTPK-UHFFFAOYSA-N
MW337.26 g/mol
LogP3.55
Rot. Bonds5

About N-[2-(5-bromo-2-methylphenyl)ethyl]-2-cyano-N,3-dimethylbutanamide

N-[2-(5-bromo-2-methylphenyl)ethyl]-2-cyano-N,3-dimethylbutanamide (PubChem CID 115188674) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is N-[2-(5-bromo-2-methylphenyl)ethyl]-2-cyano-N,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-(5-bromo-2-methylphenyl)ethyl]-2-cyano-N,3-dimethylbutanamide
PubChem CID115188674
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC NameN-[2-(5-bromo-2-methylphenyl)ethyl]-2-cyano-N,3-dimethylbutanamide
SMILESCc1ccc(Br)cc1CCN(C)C(=O)C(C#N)C(C)C
InChIInChI=1S/C16H21BrN2O/c1-11(2)15(10-18)16(20)19(4)8-7-13-9-14(17)6-5-12(13)3/h5-6,9,11,15H,7-8H2,1-4H3
InChIKeyKRJIBBBCIGFTPK-UHFFFAOYSA-N
XLogP3.55
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyano-N,3-dimethyl-N-[2-(4-methylphenyl)ethyl]butanamide
CID 115188667
N'-[2-(5-bromo-2-methylphenyl)ethyl]-N'-methyloxamide
CID 115192249
4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 115220126
2-[(5-bromo-2-methylphenyl)methyl-methylamino]propanenitrile
CID 115130320
4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]butanoic acid
CID 115218797
4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]-3-hydroxybutanoic acid
CID 115123144
1-[(5-bromo-2-methylphenyl)methyl]-1,3-dimethylurea
CID 115169289
4-(5-bromo-2-methylphenyl)-2-methylbutanoic acid
CID 116926951
2-[[(5-bromo-2-methylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid
CID 115250377
3-(5-bromo-2-methylphenyl)-N-methylpropanamide
CID 175640047
5-bromo-N,2-dimethyl-N-(2-propan-2-yloxyethyl)benzamide
CID 80709255
3-(5-bromo-2-methylphenyl)propanamide
CID 175640046

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-2-methylphenyl)ethyl]-2-cyano-N,3-dimethylbutanamide?
The IUPAC name of N-[2-(5-bromo-2-methylphenyl)ethyl]-2-cyano-N,3-dimethylbutanamide (CID 115188674) is N-[2-(5-bromo-2-methylphenyl)ethyl]-2-cyano-N,3-dimethylbutanamide.
What is the SMILES notation for N-[2-(5-bromo-2-methylphenyl)ethyl]-2-cyano-N,3-dimethylbutanamide?
The canonical SMILES for N-[2-(5-bromo-2-methylphenyl)ethyl]-2-cyano-N,3-dimethylbutanamide is Cc1ccc(Br)cc1CCN(C)C(=O)C(C#N)C(C)C.
What is the InChIKey of N-[2-(5-bromo-2-methylphenyl)ethyl]-2-cyano-N,3-dimethylbutanamide?
The InChIKey is KRJIBBBCIGFTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O/c1-11(2)15(10-18)16(20)19(4)8-7-13-9-14(17)6-5-12(13)3/h5-6,9,11,15H,7-8H2,1-4H3.
What are the key properties of N-[2-(5-bromo-2-methylphenyl)ethyl]-2-cyano-N,3-dimethylbutanamide?
N-[2-(5-bromo-2-methylphenyl)ethyl]-2-cyano-N,3-dimethylbutanamide has a molecular weight of 337.26 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromo-2-methylphenyl)ethyl]-2-cyano-N,3-dimethylbutanamide is sourced from PubChem (CID 115188674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).