2-[2-[but-3-en-2-yl(methyl)amino]ethyl]benzoic acid

C14H19NO2 — CID 104548719

IUPAC2-[2-[but-3-en-2-yl(methyl)amino]ethyl]benzoic acid
SMILESC=CC(C)N(C)CCc1ccccc1C(=O)O
InChIInChI=1S/C14H19NO2/c1-4-11(2)15(3)10-9-12-7-5-6-8-13(12)14(16)17/h4-8,11H,1,9-10H2,2-3H3,(H,16,17)
InChIKeySBEBHIDMEFJNDQ-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.43
Rot. Bonds6

About 2-[2-[but-3-en-2-yl(methyl)amino]ethyl]benzoic acid

2-[2-[but-3-en-2-yl(methyl)amino]ethyl]benzoic acid (PubChem CID 104548719) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-[2-[but-3-en-2-yl(methyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[but-3-en-2-yl(methyl)amino]ethyl]benzoic acid
PubChem CID104548719
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name2-[2-[but-3-en-2-yl(methyl)amino]ethyl]benzoic acid
SMILESC=CC(C)N(C)CCc1ccccc1C(=O)O
InChIInChI=1S/C14H19NO2/c1-4-11(2)15(3)10-9-12-7-5-6-8-13(12)14(16)17/h4-8,11H,1,9-10H2,2-3H3,(H,16,17)
InChIKeySBEBHIDMEFJNDQ-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
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(4-methylpentan-2-yl)amino]ethyl]benzoic acid
CID 113425742
2-[2-[[1-(cyclopropylamino)-1-oxopropan-2-yl]-methylamino]ethyl]benzoic acid
CID 104548746
2-[2-[1-(furan-2-yl)ethyl-methylamino]ethyl]benzoic acid
CID 104548988
2-[2-[methyl-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]ethyl]benzoic acid
CID 104548683
2-[2-[(1-amino-1-oxobutan-2-yl)-methylamino]ethyl]benzoic acid
CID 113425715
2-[2-[[(E)-but-2-enoyl]-methylamino]ethyl]benzoic acid
CID 104546895
2-[2-[2-aminopropanoyl(methyl)amino]ethyl]benzoic acid
CID 104548321
2-[2-[methyl(propyl)amino]ethyl]benzoic acid
CID 104548831
2-[2-[(2-amino-3-methylbutanoyl)-methylamino]ethyl]benzoic acid
CID 104548293
2-[2-[[(E)-but-2-enyl]-methylamino]ethyl]benzoic acid
CID 104548854
2-[2-[methyl-[2-(propan-2-ylamino)acetyl]amino]ethyl]benzoic acid
CID 104548309
2-[(but-3-en-2-ylamino)methyl]benzoic acid
CID 103264945

Frequently Asked Questions

What is the IUPAC name of 2-[2-[but-3-en-2-yl(methyl)amino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[but-3-en-2-yl(methyl)amino]ethyl]benzoic acid (CID 104548719) is 2-[2-[but-3-en-2-yl(methyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[but-3-en-2-yl(methyl)amino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[but-3-en-2-yl(methyl)amino]ethyl]benzoic acid is C=CC(C)N(C)CCc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[but-3-en-2-yl(methyl)amino]ethyl]benzoic acid?
The InChIKey is SBEBHIDMEFJNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-4-11(2)15(3)10-9-12-7-5-6-8-13(12)14(16)17/h4-8,11H,1,9-10H2,2-3H3,(H,16,17).
What are the key properties of 2-[2-[but-3-en-2-yl(methyl)amino]ethyl]benzoic acid?
2-[2-[but-3-en-2-yl(methyl)amino]ethyl]benzoic acid has a molecular weight of 233.31 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[but-3-en-2-yl(methyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 104548719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).