2-[2-[[(E)-but-2-enoyl]-methylamino]ethyl]benzoic acid

C14H17NO3 — CID 104546895

IUPAC2-[2-[[(E)-but-2-enoyl]-methylamino]ethyl]benzoic acid
SMILESC/C=C/C(=O)N(C)CCc1ccccc1C(=O)O
InChIInChI=1S/C14H17NO3/c1-3-6-13(16)15(2)10-9-11-7-4-5-8-12(11)14(17)18/h3-8H,9-10H2,1-2H3,(H,17,18)/b6-3+
InChIKeyJPKXZBSVVKGLMC-ZZXKWVIFSA-N
MW247.29 g/mol
LogP1.96
Rot. Bonds5

About 2-[2-[[(E)-but-2-enoyl]-methylamino]ethyl]benzoic acid

2-[2-[[(E)-but-2-enoyl]-methylamino]ethyl]benzoic acid (PubChem CID 104546895) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-[2-[[(E)-but-2-enoyl]-methylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[(E)-but-2-enoyl]-methylamino]ethyl]benzoic acid
PubChem CID104546895
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-[2-[[(E)-but-2-enoyl]-methylamino]ethyl]benzoic acid
SMILESC/C=C/C(=O)N(C)CCc1ccccc1C(=O)O
InChIInChI=1S/C14H17NO3/c1-3-6-13(16)15(2)10-9-11-7-4-5-8-12(11)14(17)18/h3-8H,9-10H2,1-2H3,(H,17,18)/b6-3+
InChIKeyJPKXZBSVVKGLMC-ZZXKWVIFSA-N
XLogP1.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[(E)-but-2-enyl]-methylamino]ethyl]benzoic acid
CID 104548854
2-[2-[but-3-en-2-yl(methyl)amino]ethyl]benzoic acid
CID 104548719
2-[2-[but-2-ynoyl(methyl)amino]ethyl]benzoic acid
CID 107986971
2-[2-[2-aminopropanoyl(methyl)amino]ethyl]benzoic acid
CID 104548321
2-[2-[methyl(propyl)amino]ethyl]benzoic acid
CID 104548831
2-[2-(but-2-enoylamino)ethyl]benzoic acid
CID 77022980
2-[2-[(2-amino-3-methylbutanoyl)-methylamino]ethyl]benzoic acid
CID 104548293
2-[2-[2-(dimethylamino)ethylcarbamoyl-methylamino]ethyl]benzoic acid
CID 104548567
2-[2-[methyl(3-methylsulfanylpropanoyl)amino]ethyl]benzoic acid
CID 104547060
2-[2-[3-methoxypropanoyl(methyl)amino]ethyl]benzoic acid
CID 113425626
(E)-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobut-2-enoic acid
CID 115177335
2-[2-[methyl(4-methylpentan-2-yl)amino]ethyl]benzoic acid
CID 113425742

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(E)-but-2-enoyl]-methylamino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[[(E)-but-2-enoyl]-methylamino]ethyl]benzoic acid (CID 104546895) is 2-[2-[[(E)-but-2-enoyl]-methylamino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[[(E)-but-2-enoyl]-methylamino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[[(E)-but-2-enoyl]-methylamino]ethyl]benzoic acid is C/C=C/C(=O)N(C)CCc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[[(E)-but-2-enoyl]-methylamino]ethyl]benzoic acid?
The InChIKey is JPKXZBSVVKGLMC-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-6-13(16)15(2)10-9-11-7-4-5-8-12(11)14(17)18/h3-8H,9-10H2,1-2H3,(H,17,18)/b6-3+.
What are the key properties of 2-[2-[[(E)-but-2-enoyl]-methylamino]ethyl]benzoic acid?
2-[2-[[(E)-but-2-enoyl]-methylamino]ethyl]benzoic acid has a molecular weight of 247.29 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(E)-but-2-enoyl]-methylamino]ethyl]benzoic acid is sourced from PubChem (CID 104546895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).