ethyl (E)-4-[(2-bromophenyl)methylamino]but-2-enoate

C13H16BrNO2 — CID 80547624

IUPACethyl (E)-4-[(2-bromophenyl)methylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCc1ccccc1Br
InChIInChI=1S/C13H16BrNO2/c1-2-17-13(16)8-5-9-15-10-11-6-3-4-7-12(11)14/h3-8,15H,2,9-10H2,1H3/b8-5+
InChIKeySWLXAPWPEATUGA-VMPITWQZSA-N
MW298.18 g/mol
LogP2.66
Rot. Bonds6

About ethyl (E)-4-[(2-bromophenyl)methylamino]but-2-enoate

ethyl (E)-4-[(2-bromophenyl)methylamino]but-2-enoate (PubChem CID 80547624) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is ethyl (E)-4-[(2-bromophenyl)methylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(2-bromophenyl)methylamino]but-2-enoate
PubChem CID80547624
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Nameethyl (E)-4-[(2-bromophenyl)methylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCc1ccccc1Br
InChIInChI=1S/C13H16BrNO2/c1-2-17-13(16)8-5-9-15-10-11-6-3-4-7-12(11)14/h3-8,15H,2,9-10H2,1H3/b8-5+
InChIKeySWLXAPWPEATUGA-VMPITWQZSA-N
XLogP2.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-(2-bromoanilino)but-2-enoate
CID 80546197
ethyl (E)-4-[(2,5-difluorophenyl)methylamino]but-2-enoate
CID 80548202
ethyl (E)-4-[(4-chlorophenyl)methylamino]but-2-enoate
CID 80546546
ethyl (E)-4-[[3-(hydroxymethyl)phenyl]methylamino]but-2-enoate
CID 107230720
ethyl (E)-4-(2,6-diethylanilino)but-2-enoate
CID 80547769
ethyl (E)-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoate
CID 80547417
ethyl 4-(2-bromophenyl)sulfanylbut-2-enoate
CID 54321606
ethyl (E)-4-[(4-nitrophenyl)methylamino]but-2-enoate
CID 80547911
ethyl (E)-4-(2,4-dibromoanilino)but-2-enoate
CID 80548099
ethyl (E)-4-(2-fluorophenyl)but-2-enoate
CID 67059339
ethyl 3-[(2-bromophenyl)methylamino]-1H-pyrrole-2-carboxylate
CID 169089668
ethyl (E)-4-anilino-4-(2-bromophenyl)but-2-enoate
CID 102443649

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(2-bromophenyl)methylamino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[(2-bromophenyl)methylamino]but-2-enoate (CID 80547624) is ethyl (E)-4-[(2-bromophenyl)methylamino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(2-bromophenyl)methylamino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(2-bromophenyl)methylamino]but-2-enoate is CCOC(=O)/C=C/CNCc1ccccc1Br.
What is the InChIKey of ethyl (E)-4-[(2-bromophenyl)methylamino]but-2-enoate?
The InChIKey is SWLXAPWPEATUGA-VMPITWQZSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-2-17-13(16)8-5-9-15-10-11-6-3-4-7-12(11)14/h3-8,15H,2,9-10H2,1H3/b8-5+.
What are the key properties of ethyl (E)-4-[(2-bromophenyl)methylamino]but-2-enoate?
ethyl (E)-4-[(2-bromophenyl)methylamino]but-2-enoate has a molecular weight of 298.18 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(2-bromophenyl)methylamino]but-2-enoate is sourced from PubChem (CID 80547624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).