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

C14H19NO2 — CID 104548854

IUPAC2-[2-[[(E)-but-2-enyl]-methylamino]ethyl]benzoic acid
SMILESC/C=C/CN(C)CCc1ccccc1C(=O)O
InChIInChI=1S/C14H19NO2/c1-3-4-10-15(2)11-9-12-7-5-6-8-13(12)14(16)17/h3-8H,9-11H2,1-2H3,(H,16,17)/b4-3+
InChIKeyWMGQWDZLIGQZCN-ONEGZZNKSA-N
MW233.31 g/mol
LogP2.44
Rot. Bonds6

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

2-[2-[[(E)-but-2-enyl]-methylamino]ethyl]benzoic acid (PubChem CID 104548854) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-[2-[[(E)-but-2-enyl]-methylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[(E)-but-2-enyl]-methylamino]ethyl]benzoic acid
PubChem CID104548854
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name2-[2-[[(E)-but-2-enyl]-methylamino]ethyl]benzoic acid
SMILESC/C=C/CN(C)CCc1ccccc1C(=O)O
InChIInChI=1S/C14H19NO2/c1-3-4-10-15(2)11-9-12-7-5-6-8-13(12)14(16)17/h3-8H,9-11H2,1-2H3,(H,16,17)/b4-3+
InChIKeyWMGQWDZLIGQZCN-ONEGZZNKSA-N
XLogP2.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[methyl(propyl)amino]ethyl]benzoic acid
CID 104548831
2-[2-[[(E)-but-2-enoyl]-methylamino]ethyl]benzoic acid
CID 104546895
2-[2-[methyl-[(2-methylphenyl)methyl]amino]ethyl]benzoic acid
CID 104548755
2-[(E)-but-2-enyl]benzoic acid
CID 11217549
2-[2-[heptyl(methyl)amino]ethyl]benzoic acid
CID 104548671
2-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486668
2-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzoic acid
CID 104548782
2-[2-[(5-ethylfuran-2-yl)methyl-methylamino]ethyl]benzoic acid
CID 104548913
2-[2-[but-3-en-2-yl(methyl)amino]ethyl]benzoic acid
CID 104548719
2-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]benzoic acid
CID 104548693
2-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-methylamino]ethyl]benzoic acid
CID 104548852
2-[2-[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]ethyl]benzoic acid
CID 104548635

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(E)-but-2-enyl]-methylamino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[[(E)-but-2-enyl]-methylamino]ethyl]benzoic acid (CID 104548854) is 2-[2-[[(E)-but-2-enyl]-methylamino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[[(E)-but-2-enyl]-methylamino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[[(E)-but-2-enyl]-methylamino]ethyl]benzoic acid is C/C=C/CN(C)CCc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[[(E)-but-2-enyl]-methylamino]ethyl]benzoic acid?
The InChIKey is WMGQWDZLIGQZCN-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H19NO2/c1-3-4-10-15(2)11-9-12-7-5-6-8-13(12)14(16)17/h3-8H,9-11H2,1-2H3,(H,16,17)/b4-3+.
What are the key properties of 2-[2-[[(E)-but-2-enyl]-methylamino]ethyl]benzoic acid?
2-[2-[[(E)-but-2-enyl]-methylamino]ethyl]benzoic acid has a molecular weight of 233.31 g/mol, XLogP of 2.44, 6 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-enyl]-methylamino]ethyl]benzoic acid is sourced from PubChem (CID 104548854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).