methyl 2-(1-aminoprop-2-enyl)benzoate

C11H13NO2 — CID 55273235

IUPACmethyl 2-(1-aminoprop-2-enyl)benzoate
SMILESC=CC(N)c1ccccc1C(=O)OC
InChIInChI=1S/C11H13NO2/c1-3-10(12)8-6-4-5-7-9(8)11(13)14-2/h3-7,10H,1,12H2,2H3
InChIKeyZRXYJHAGNMAJIR-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.66
Rot. Bonds3

About methyl 2-(1-aminoprop-2-enyl)benzoate

methyl 2-(1-aminoprop-2-enyl)benzoate (PubChem CID 55273235) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is methyl 2-(1-aminoprop-2-enyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(1-aminoprop-2-enyl)benzoate
PubChem CID55273235
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Namemethyl 2-(1-aminoprop-2-enyl)benzoate
SMILESC=CC(N)c1ccccc1C(=O)OC
InChIInChI=1S/C11H13NO2/c1-3-10(12)8-6-4-5-7-9(8)11(13)14-2/h3-7,10H,1,12H2,2H3
InChIKeyZRXYJHAGNMAJIR-UHFFFAOYSA-N
XLogP1.66
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(1S)-1-aminoethyl]benzoate
CID 130987830
methyl 2-[(1R)-1-aminobut-3-enyl]benzoate;hydrochloride
CID 171211058
methyl 2-[(1S)-1-amino-2-fluoroethyl]benzoate
CID 171211043
methyl 2-[(1S)-1,3-diaminopropyl]benzoate
CID 171230647
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
bis(2-methoxycarbonylphenyl)methylsulfanium
CID 18471242
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-(2-amino-1-chloro-2-oxoethyl)benzoate
CID 174762965
methyl 2-[(1S)-1-amino-4-methylpentyl]benzoate
CID 171230692
methyl 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]benzoate
CID 171311860
methyl 2-[(1S)-1-amino-3-hydroxypropyl]benzoate;hydrochloride
CID 171230700
methyl 2-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate
CID 171250123

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-aminoprop-2-enyl)benzoate?
The IUPAC name of methyl 2-(1-aminoprop-2-enyl)benzoate (CID 55273235) is methyl 2-(1-aminoprop-2-enyl)benzoate.
What is the SMILES notation for methyl 2-(1-aminoprop-2-enyl)benzoate?
The canonical SMILES for methyl 2-(1-aminoprop-2-enyl)benzoate is C=CC(N)c1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-(1-aminoprop-2-enyl)benzoate?
The InChIKey is ZRXYJHAGNMAJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-3-10(12)8-6-4-5-7-9(8)11(13)14-2/h3-7,10H,1,12H2,2H3.
What are the key properties of methyl 2-(1-aminoprop-2-enyl)benzoate?
methyl 2-(1-aminoprop-2-enyl)benzoate has a molecular weight of 191.23 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-aminoprop-2-enyl)benzoate is sourced from PubChem (CID 55273235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).