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

C13H16ClNO2 — CID 80546546

IUPACethyl (E)-4-[(4-chlorophenyl)methylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO2/c1-2-17-13(16)4-3-9-15-10-11-5-7-12(14)8-6-11/h3-8,15H,2,9-10H2,1H3/b4-3+
InChIKeyNJWXJVHLALENHJ-ONEGZZNKSA-N
MW253.73 g/mol
LogP2.55
Rot. Bonds6

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

ethyl (E)-4-[(4-chlorophenyl)methylamino]but-2-enoate (PubChem CID 80546546) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is ethyl (E)-4-[(4-chlorophenyl)methylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(4-chlorophenyl)methylamino]but-2-enoate
PubChem CID80546546
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Nameethyl (E)-4-[(4-chlorophenyl)methylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO2/c1-2-17-13(16)4-3-9-15-10-11-5-7-12(14)8-6-11/h3-8,15H,2,9-10H2,1H3/b4-3+
InChIKeyNJWXJVHLALENHJ-ONEGZZNKSA-N
XLogP2.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.55
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-[(4-propan-2-ylphenyl)methylamino]but-2-enoate
CID 80547417
ethyl (E)-4-[2-(4-chlorophenyl)ethylamino]but-2-enoate
CID 80547563
ethyl (E)-4-[(4-nitrophenyl)methylamino]but-2-enoate
CID 80547911
ethyl (E)-4-[[3-(hydroxymethyl)phenyl]methylamino]but-2-enoate
CID 107230720
ethyl (E)-4-[(2,5-difluorophenyl)methylamino]but-2-enoate
CID 80548202
ethyl 4-(5-chloro-2-hydroxyanilino)but-2-enoate
CID 91051560
ethyl (E)-4-[(2-bromophenyl)methylamino]but-2-enoate
CID 80547624
ethyl 2-[[4-(4-chlorophenyl)phenyl]methylamino]acetate
CID 23033394
(E)-3-chloro-N-[(4-chlorophenyl)methyl]prop-2-en-1-amine
CID 107899645
4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851828
ethyl (E)-4-(2,6-difluoroanilino)but-2-enoate
CID 80547498
ethyl (E)-4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]but-2-enoate
CID 81372247

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(4-chlorophenyl)methylamino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[(4-chlorophenyl)methylamino]but-2-enoate (CID 80546546) is ethyl (E)-4-[(4-chlorophenyl)methylamino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(4-chlorophenyl)methylamino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(4-chlorophenyl)methylamino]but-2-enoate is CCOC(=O)/C=C/CNCc1ccc(Cl)cc1.
What is the InChIKey of ethyl (E)-4-[(4-chlorophenyl)methylamino]but-2-enoate?
The InChIKey is NJWXJVHLALENHJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-2-17-13(16)4-3-9-15-10-11-5-7-12(14)8-6-11/h3-8,15H,2,9-10H2,1H3/b4-3+.
What are the key properties of ethyl (E)-4-[(4-chlorophenyl)methylamino]but-2-enoate?
ethyl (E)-4-[(4-chlorophenyl)methylamino]but-2-enoate has a molecular weight of 253.73 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(4-chlorophenyl)methylamino]but-2-enoate is sourced from PubChem (CID 80546546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).