N-(2-bromo-4-tert-butylphenyl)-3-methylbut-2-enamide

C15H20BrNO — CID 53268058

IUPACN-(2-bromo-4-tert-butylphenyl)-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)Nc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C15H20BrNO/c1-10(2)8-14(18)17-13-7-6-11(9-12(13)16)15(3,4)5/h6-9H,1-5H3,(H,17,18)
InChIKeyMDXOQXLCWWVRIJ-UHFFFAOYSA-N
MW310.24 g/mol
LogP4.65
Rot. Bonds2

About N-(2-bromo-4-tert-butylphenyl)-3-methylbut-2-enamide

N-(2-bromo-4-tert-butylphenyl)-3-methylbut-2-enamide (PubChem CID 53268058) has the molecular formula C15H20BrNO and a molecular weight of 310.24 g/mol. Its IUPAC name is N-(2-bromo-4-tert-butylphenyl)-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-(2-bromo-4-tert-butylphenyl)-3-methylbut-2-enamide
PubChem CID53268058
Molecular FormulaC15H20BrNO
Molecular Weight310.24 g/mol
Exact Mass309.07
IUPAC NameN-(2-bromo-4-tert-butylphenyl)-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)Nc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C15H20BrNO/c1-10(2)8-14(18)17-13-7-6-11(9-12(13)16)15(3,4)5/h6-9H,1-5H3,(H,17,18)
InChIKeyMDXOQXLCWWVRIJ-UHFFFAOYSA-N
XLogP4.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromo-4-fluorophenyl)-3-methylbut-2-enamide
CID 43134331
N-(2-bromo-4-nitrophenyl)-3-methylbut-2-enamide
CID 19177492
(E)-N-(2-bromo-4-tert-butylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 53268497
N-(2-bromo-4-tert-butylphenyl)-3-chloropropanamide
CID 53268048
N-(2-bromo-5-tert-butylphenyl)acetamide
CID 146504103
4-(2,4-dibromoanilino)-2-methyl-4-oxobut-2-enoate
CID 4748169
N-(2-bromo-4-tert-butylphenyl)-2-chlorobenzamide
CID 53268072
N-(2-bromo-4-tert-butylphenyl)-4-phenylbenzamide
CID 53267962
N-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide
CID 42997959
N-(2,4-dichlorophenyl)-3-methylbut-2-enamide
CID 19177474
N-(2-bromo-4-tert-butylphenyl)-2-phenoxypropanamide
CID 53268387
N-(2-bromo-4-tert-butylphenyl)-2-(2-bromophenoxy)acetamide
CID 53268539

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-tert-butylphenyl)-3-methylbut-2-enamide?
The IUPAC name of N-(2-bromo-4-tert-butylphenyl)-3-methylbut-2-enamide (CID 53268058) is N-(2-bromo-4-tert-butylphenyl)-3-methylbut-2-enamide.
What is the SMILES notation for N-(2-bromo-4-tert-butylphenyl)-3-methylbut-2-enamide?
The canonical SMILES for N-(2-bromo-4-tert-butylphenyl)-3-methylbut-2-enamide is CC(C)=CC(=O)Nc1ccc(C(C)(C)C)cc1Br.
What is the InChIKey of N-(2-bromo-4-tert-butylphenyl)-3-methylbut-2-enamide?
The InChIKey is MDXOQXLCWWVRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO/c1-10(2)8-14(18)17-13-7-6-11(9-12(13)16)15(3,4)5/h6-9H,1-5H3,(H,17,18).
What are the key properties of N-(2-bromo-4-tert-butylphenyl)-3-methylbut-2-enamide?
N-(2-bromo-4-tert-butylphenyl)-3-methylbut-2-enamide has a molecular weight of 310.24 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-tert-butylphenyl)-3-methylbut-2-enamide is sourced from PubChem (CID 53268058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).