methyl 4-(3-aminoprop-2-enyl)benzoate

C11H13NO2 — CID 66876620

IUPACmethyl 4-(3-aminoprop-2-enyl)benzoate
SMILESCOC(=O)c1ccc(CC=CN)cc1
InChIInChI=1S/C11H13NO2/c1-14-11(13)10-6-4-9(5-7-10)3-2-8-12/h2,4-8H,3,12H2,1H3
InChIKeyCRGGSLPIQBVLGX-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.49
Rot. Bonds3

About methyl 4-(3-aminoprop-2-enyl)benzoate

methyl 4-(3-aminoprop-2-enyl)benzoate (PubChem CID 66876620) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is methyl 4-(3-aminoprop-2-enyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-aminoprop-2-enyl)benzoate
PubChem CID66876620
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Namemethyl 4-(3-aminoprop-2-enyl)benzoate
SMILESCOC(=O)c1ccc(CC=CN)cc1
InChIInChI=1S/C11H13NO2/c1-14-11(13)10-6-4-9(5-7-10)3-2-8-12/h2,4-8H,3,12H2,1H3
InChIKeyCRGGSLPIQBVLGX-UHFFFAOYSA-N
XLogP1.49
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 ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(Z)-but-2-enyl]benzoate
CID 102391629
methyl 4-(4-oxobut-2-enyl)benzoate
CID 175523565
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 4-(aminomethyl)benzoate;molecular hydrogen
CID 143345470
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 4-[(4-aminophenyl)methyl]benzoate
CID 68972848
methyl 4-[(diaminomethylideneamino)methyl]benzoate;dihydrate
CID 66622428
2-(4-methoxycarbonylphenyl)acetic acid
CID 10797879
methyl 4-[(2R)-2-aminopropyl]benzoate
CID 22823241
methyl 4-(2-amino-2-sulfanylideneethyl)benzoate
CID 58127823
methyl 4-(carbonochloridoyloxymethyl)benzoate
CID 54328192

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-aminoprop-2-enyl)benzoate?
The IUPAC name of methyl 4-(3-aminoprop-2-enyl)benzoate (CID 66876620) is methyl 4-(3-aminoprop-2-enyl)benzoate.
What is the SMILES notation for methyl 4-(3-aminoprop-2-enyl)benzoate?
The canonical SMILES for methyl 4-(3-aminoprop-2-enyl)benzoate is COC(=O)c1ccc(CC=CN)cc1.
What is the InChIKey of methyl 4-(3-aminoprop-2-enyl)benzoate?
The InChIKey is CRGGSLPIQBVLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-14-11(13)10-6-4-9(5-7-10)3-2-8-12/h2,4-8H,3,12H2,1H3.
What are the key properties of methyl 4-(3-aminoprop-2-enyl)benzoate?
methyl 4-(3-aminoprop-2-enyl)benzoate has a molecular weight of 191.23 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-aminoprop-2-enyl)benzoate is sourced from PubChem (CID 66876620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).