methyl 3-(4-aminobut-1-enyl)benzoate

C12H15NO2 — CID 170487184

IUPACmethyl 3-(4-aminobut-1-enyl)benzoate
SMILESCOC(=O)c1cccc(C=CCCN)c1
InChIInChI=1S/C12H15NO2/c1-15-12(14)11-7-4-6-10(9-11)5-2-3-8-13/h2,4-7,9H,3,8,13H2,1H3
InChIKeyMPQHKYXRECZONO-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.84
Rot. Bonds4

About methyl 3-(4-aminobut-1-enyl)benzoate

methyl 3-(4-aminobut-1-enyl)benzoate (PubChem CID 170487184) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is methyl 3-(4-aminobut-1-enyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(4-aminobut-1-enyl)benzoate
PubChem CID170487184
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Namemethyl 3-(4-aminobut-1-enyl)benzoate
SMILESCOC(=O)c1cccc(C=CCCN)c1
InChIInChI=1S/C12H15NO2/c1-15-12(14)11-7-4-6-10(9-11)5-2-3-8-13/h2,4-7,9H,3,8,13H2,1H3
InChIKeyMPQHKYXRECZONO-UHFFFAOYSA-N
XLogP1.84
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(4-sulfanylbut-1-enyl)benzoate
CID 170478585
methyl 3-[(E)-hept-1-enyl]benzoate
CID 11148980
methyl 4-(4-aminobut-1-enyl)-3-methylbenzoate
CID 170487455
methyl 5-(4-aminobut-1-enyl)pyridine-3-carboxylate
CID 170487339
methyl 3-(2-methoxyethenyl)benzoate
CID 67019210
methyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 54092134
ethyl 3-(4-sulfanylbut-1-enyl)benzoate
CID 170478856
methyl 3-[(E)-3-phenylmethoxyprop-1-enyl]benzoate
CID 125468649
methyl 3-[(E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate
CID 171809039
methyl 3-[(Z)-2-pyridin-4-ylethenyl]benzoate
CID 155479516
methyl 3-[(E)-5-hydroxy-3-oxopent-1-enyl]benzoate
CID 135203906
methyl 3-[(E)-2-(furan-3-yl)ethenyl]benzoate
CID 102437216

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-aminobut-1-enyl)benzoate?
The IUPAC name of methyl 3-(4-aminobut-1-enyl)benzoate (CID 170487184) is methyl 3-(4-aminobut-1-enyl)benzoate.
What is the SMILES notation for methyl 3-(4-aminobut-1-enyl)benzoate?
The canonical SMILES for methyl 3-(4-aminobut-1-enyl)benzoate is COC(=O)c1cccc(C=CCCN)c1.
What is the InChIKey of methyl 3-(4-aminobut-1-enyl)benzoate?
The InChIKey is MPQHKYXRECZONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-15-12(14)11-7-4-6-10(9-11)5-2-3-8-13/h2,4-7,9H,3,8,13H2,1H3.
What are the key properties of methyl 3-(4-aminobut-1-enyl)benzoate?
methyl 3-(4-aminobut-1-enyl)benzoate has a molecular weight of 205.26 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-aminobut-1-enyl)benzoate is sourced from PubChem (CID 170487184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).