prop-2-enyl 4-amino-3-methyl-2-prop-2-enoxybenzoate

C14H17NO3 — CID 118603731

IUPACprop-2-enyl 4-amino-3-methyl-2-prop-2-enoxybenzoate
SMILESC=CCOC(=O)c1ccc(N)c(C)c1OCC=C
InChIInChI=1S/C14H17NO3/c1-4-8-17-13-10(3)12(15)7-6-11(13)14(16)18-9-5-2/h4-7H,1-2,8-9,15H2,3H3
InChIKeyPKVBHZGQDGKQST-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.48
Rot. Bonds6

About prop-2-enyl 4-amino-3-methyl-2-prop-2-enoxybenzoate

prop-2-enyl 4-amino-3-methyl-2-prop-2-enoxybenzoate (PubChem CID 118603731) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is prop-2-enyl 4-amino-3-methyl-2-prop-2-enoxybenzoate.

Molecular Properties

Compound Nameprop-2-enyl 4-amino-3-methyl-2-prop-2-enoxybenzoate
PubChem CID118603731
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nameprop-2-enyl 4-amino-3-methyl-2-prop-2-enoxybenzoate
SMILESC=CCOC(=O)c1ccc(N)c(C)c1OCC=C
InChIInChI=1S/C14H17NO3/c1-4-8-17-13-10(3)12(15)7-6-11(13)14(16)18-9-5-2/h4-7H,1-2,8-9,15H2,3H3
InChIKeyPKVBHZGQDGKQST-UHFFFAOYSA-N
XLogP2.48
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-amino-3-methyl-2-prop-2-enoxybenzoate?
The IUPAC name of prop-2-enyl 4-amino-3-methyl-2-prop-2-enoxybenzoate (CID 118603731) is prop-2-enyl 4-amino-3-methyl-2-prop-2-enoxybenzoate.
What is the SMILES notation for prop-2-enyl 4-amino-3-methyl-2-prop-2-enoxybenzoate?
The canonical SMILES for prop-2-enyl 4-amino-3-methyl-2-prop-2-enoxybenzoate is C=CCOC(=O)c1ccc(N)c(C)c1OCC=C.
What is the InChIKey of prop-2-enyl 4-amino-3-methyl-2-prop-2-enoxybenzoate?
The InChIKey is PKVBHZGQDGKQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-4-8-17-13-10(3)12(15)7-6-11(13)14(16)18-9-5-2/h4-7H,1-2,8-9,15H2,3H3.
What are the key properties of prop-2-enyl 4-amino-3-methyl-2-prop-2-enoxybenzoate?
prop-2-enyl 4-amino-3-methyl-2-prop-2-enoxybenzoate has a molecular weight of 247.29 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-amino-3-methyl-2-prop-2-enoxybenzoate is sourced from PubChem (CID 118603731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).