(E)-4-[2-(2-methoxyphenyl)ethyl-methylamino]but-2-enoic acid

C14H19NO3 — CID 115237375

IUPAC(E)-4-[2-(2-methoxyphenyl)ethyl-methylamino]but-2-enoic acid
SMILESCOc1ccccc1CCN(C)C/C=C/C(=O)O
InChIInChI=1S/C14H19NO3/c1-15(10-5-8-14(16)17)11-9-12-6-3-4-7-13(12)18-2/h3-8H,9-11H2,1-2H3,(H,16,17)/b8-5+
InChIKeyPOOXRKHFZNIBFU-VMPITWQZSA-N
MW249.31 g/mol
LogP1.81
Rot. Bonds7

About (E)-4-[2-(2-methoxyphenyl)ethyl-methylamino]but-2-enoic acid

(E)-4-[2-(2-methoxyphenyl)ethyl-methylamino]but-2-enoic acid (PubChem CID 115237375) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (E)-4-[2-(2-methoxyphenyl)ethyl-methylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(2-methoxyphenyl)ethyl-methylamino]but-2-enoic acid
PubChem CID115237375
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(E)-4-[2-(2-methoxyphenyl)ethyl-methylamino]but-2-enoic acid
SMILESCOc1ccccc1CCN(C)C/C=C/C(=O)O
InChIInChI=1S/C14H19NO3/c1-15(10-5-8-14(16)17)11-9-12-6-3-4-7-13(12)18-2/h3-8H,9-11H2,1-2H3,(H,16,17)/b8-5+
InChIKeyPOOXRKHFZNIBFU-VMPITWQZSA-N
XLogP1.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[(2,5-dimethoxyphenyl)methyl-methylamino]but-2-enoic acid
CID 115237180
N'-[2-(2-methoxyphenyl)ethyl]-N'-methylhexane-1,6-diamine;oxalic acid
CID 67634798
2-(2-methoxyphenyl)ethyl-methylcarbamothioic S-acid
CID 115170477
2-[2-(2-methoxyphenyl)ethyl-methylamino]ethanethiol
CID 115224424
(E)-4-[methyl(2-naphthalen-2-ylethyl)amino]but-2-enoic acid
CID 115237385
N'-[2-(2-methoxyphenyl)ethyl]-N'-methylpropane-1,3-diamine
CID 94258994
2-[2-[[(E)-but-2-enyl]-methylamino]ethyl]benzoic acid
CID 104548854
1-cyano-N-[2-(2-methoxyphenyl)ethyl]-N-methylformamide
CID 115172715
(E)-4-(2-methoxyphenoxy)but-2-enoic acid
CID 62342886
(Z)-4-[(2-methoxyphenyl)methylamino]-4-oxobut-2-enoic acid
CID 45100336
1-[2-(2-methoxyphenyl)ethyl]-3-methyl-1-(3-oxopropyl)urea
CID 130441818
3-[(2-methoxyphenyl)methyl-methylamino]propanamide
CID 27095531

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(2-methoxyphenyl)ethyl-methylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[2-(2-methoxyphenyl)ethyl-methylamino]but-2-enoic acid (CID 115237375) is (E)-4-[2-(2-methoxyphenyl)ethyl-methylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(2-methoxyphenyl)ethyl-methylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[2-(2-methoxyphenyl)ethyl-methylamino]but-2-enoic acid is COc1ccccc1CCN(C)C/C=C/C(=O)O.
What is the InChIKey of (E)-4-[2-(2-methoxyphenyl)ethyl-methylamino]but-2-enoic acid?
The InChIKey is POOXRKHFZNIBFU-VMPITWQZSA-N. The full InChI is InChI=1S/C14H19NO3/c1-15(10-5-8-14(16)17)11-9-12-6-3-4-7-13(12)18-2/h3-8H,9-11H2,1-2H3,(H,16,17)/b8-5+.
What are the key properties of (E)-4-[2-(2-methoxyphenyl)ethyl-methylamino]but-2-enoic acid?
(E)-4-[2-(2-methoxyphenyl)ethyl-methylamino]but-2-enoic acid has a molecular weight of 249.31 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(2-methoxyphenyl)ethyl-methylamino]but-2-enoic acid is sourced from PubChem (CID 115237375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).