N-[2-(4-bromophenyl)propan-2-yl]but-2-enamide

C13H16BrNO — CID 112727841

IUPACN-[2-(4-bromophenyl)propan-2-yl]but-2-enamide
SMILESCC=CC(=O)NC(C)(C)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO/c1-4-5-12(16)15-13(2,3)10-6-8-11(14)9-7-10/h4-9H,1-3H3,(H,15,16)
InChIKeyWMDSZLWMLMTRHI-UHFFFAOYSA-N
MW282.18 g/mol
LogP3.38
Rot. Bonds3

About N-[2-(4-bromophenyl)propan-2-yl]but-2-enamide

N-[2-(4-bromophenyl)propan-2-yl]but-2-enamide (PubChem CID 112727841) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)propan-2-yl]but-2-enamide.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)propan-2-yl]but-2-enamide
PubChem CID112727841
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC NameN-[2-(4-bromophenyl)propan-2-yl]but-2-enamide
SMILESCC=CC(=O)NC(C)(C)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO/c1-4-5-12(16)15-13(2,3)10-6-8-11(14)9-7-10/h4-9H,1-3H3,(H,15,16)
InChIKeyWMDSZLWMLMTRHI-UHFFFAOYSA-N
XLogP3.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.38
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-(4-bromophenyl)propan-2-yl]-2,2-dimethylpropanamide
CID 64593022
N-[2-(4-bromophenyl)propan-2-yl]-2,2-difluoroacetamide
CID 103515044
N-[2-(4-bromophenyl)propan-2-yl]-4-hydroxybutanamide
CID 79203736
4-bromo-N-(2-phenylpropan-2-yl)benzamide
CID 47444769
N-[2-(4-bromophenyl)propan-2-yl]-4-chlorobutanamide
CID 63308093
6-[2-(4-bromophenyl)propan-2-ylamino]-6-oxohexanoic acid
CID 60941635
N-[2-(4-bromophenyl)propan-2-yl]-4-(methylamino)butanamide
CID 60842935
(2R)-2-amino-N-[2-(4-bromophenyl)propan-2-yl]-3,3-dimethylbutanamide
CID 103928581
N-[2-(4-bromophenyl)propan-2-yl]-2,2,3,3-tetrafluoropropanamide
CID 103732827
(2R)-2-amino-N-[2-(4-bromophenyl)propan-2-yl]pentanamide
CID 113264007
2-amino-N-[2-(4-bromophenyl)propan-2-yl]-3-methylbutanamide
CID 43697992
3-amino-N-[2-(4-bromophenyl)propan-2-yl]butanamide
CID 54923979

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)propan-2-yl]but-2-enamide?
The IUPAC name of N-[2-(4-bromophenyl)propan-2-yl]but-2-enamide (CID 112727841) is N-[2-(4-bromophenyl)propan-2-yl]but-2-enamide.
What is the SMILES notation for N-[2-(4-bromophenyl)propan-2-yl]but-2-enamide?
The canonical SMILES for N-[2-(4-bromophenyl)propan-2-yl]but-2-enamide is CC=CC(=O)NC(C)(C)c1ccc(Br)cc1.
What is the InChIKey of N-[2-(4-bromophenyl)propan-2-yl]but-2-enamide?
The InChIKey is WMDSZLWMLMTRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-4-5-12(16)15-13(2,3)10-6-8-11(14)9-7-10/h4-9H,1-3H3,(H,15,16).
What are the key properties of N-[2-(4-bromophenyl)propan-2-yl]but-2-enamide?
N-[2-(4-bromophenyl)propan-2-yl]but-2-enamide has a molecular weight of 282.18 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)propan-2-yl]but-2-enamide is sourced from PubChem (CID 112727841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).