(E)-N-[2-(4-bromophenyl)ethyl]but-2-enamide

C12H14BrNO — CID 110478022

IUPAC(E)-N-[2-(4-bromophenyl)ethyl]but-2-enamide
SMILESC/C=C/C(=O)NCCc1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO/c1-2-3-12(15)14-9-8-10-4-6-11(13)7-5-10/h2-7H,8-9H2,1H3,(H,14,15)/b3-2+
InChIKeyLKYFEZPJCTZURC-NSCUHMNNSA-N
MW268.15 g/mol
LogP2.68
Rot. Bonds4

About (E)-N-[2-(4-bromophenyl)ethyl]but-2-enamide

(E)-N-[2-(4-bromophenyl)ethyl]but-2-enamide (PubChem CID 110478022) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is (E)-N-[2-(4-bromophenyl)ethyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-bromophenyl)ethyl]but-2-enamide
PubChem CID110478022
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name(E)-N-[2-(4-bromophenyl)ethyl]but-2-enamide
SMILESC/C=C/C(=O)NCCc1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO/c1-2-3-12(15)14-9-8-10-4-6-11(13)7-5-10/h2-7H,8-9H2,1H3,(H,14,15)/b3-2+
InChIKeyLKYFEZPJCTZURC-NSCUHMNNSA-N
XLogP2.68
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 52.68
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-methylphenyl)ethyl]but-2-enamide
CID 91331870
4-[2-(4-bromophenyl)ethylamino]-4-oxobut-2-enoic acid
CID 71379311
(Z)-4-[2-(4-bromophenyl)ethylamino]-4-oxobut-2-enoic acid
CID 91975323
(E)-N-[2-(4-sulfamoylphenyl)ethyl]but-2-enamide
CID 23320209
(E)-3-(4-bromophenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 90355915
(E)-N-[2-[4-(2-chloroethylsulfamoyl)phenyl]ethyl]but-2-enamide
CID 23320212
N-[2-(4-bromophenyl)ethyl]-2,2-dimethylpropanamide
CID 4271588
N-[2-(4-bromophenyl)ethyl]-3-oxobutanamide
CID 115176509
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide
CID 73010512
1-[2-(4-bromophenyl)ethyl]-3-ethenylurea
CID 108909361
N-[2-(4-bromophenyl)ethyl]-1-cyanoformamide
CID 115172450
N-[2-(4-bromophenyl)ethyl]-3-hydroxypropanamide
CID 115139262

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-bromophenyl)ethyl]but-2-enamide?
The IUPAC name of (E)-N-[2-(4-bromophenyl)ethyl]but-2-enamide (CID 110478022) is (E)-N-[2-(4-bromophenyl)ethyl]but-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-bromophenyl)ethyl]but-2-enamide?
The canonical SMILES for (E)-N-[2-(4-bromophenyl)ethyl]but-2-enamide is C/C=C/C(=O)NCCc1ccc(Br)cc1.
What is the InChIKey of (E)-N-[2-(4-bromophenyl)ethyl]but-2-enamide?
The InChIKey is LKYFEZPJCTZURC-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H14BrNO/c1-2-3-12(15)14-9-8-10-4-6-11(13)7-5-10/h2-7H,8-9H2,1H3,(H,14,15)/b3-2+.
What are the key properties of (E)-N-[2-(4-bromophenyl)ethyl]but-2-enamide?
(E)-N-[2-(4-bromophenyl)ethyl]but-2-enamide has a molecular weight of 268.15 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-bromophenyl)ethyl]but-2-enamide is sourced from PubChem (CID 110478022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).