ethyl 3-amino-4-prop-2-enoxybenzoate

C12H15NO3 — CID 82057340

IUPACethyl 3-amino-4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)OCC)cc1N
InChIInChI=1S/C12H15NO3/c1-3-7-16-11-6-5-9(8-10(11)13)12(14)15-4-2/h3,5-6,8H,1,4,7,13H2,2H3
InChIKeyCGIWTUFJGZYNBP-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.01
Rot. Bonds5

About ethyl 3-amino-4-prop-2-enoxybenzoate

ethyl 3-amino-4-prop-2-enoxybenzoate (PubChem CID 82057340) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is ethyl 3-amino-4-prop-2-enoxybenzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-prop-2-enoxybenzoate
PubChem CID82057340
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Nameethyl 3-amino-4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)OCC)cc1N
InChIInChI=1S/C12H15NO3/c1-3-7-16-11-6-5-9(8-10(11)13)12(14)15-4-2/h3,5-6,8H,1,4,7,13H2,2H3
InChIKeyCGIWTUFJGZYNBP-UHFFFAOYSA-N
XLogP2.01
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.01
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'}

Analyze ethyl 3-amino-4-prop-2-enoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-amino-4-prop-2-enoxyphenyl)propan-1-one
CID 82064223
ethyl 3-amino-4-(2-ethoxyethoxy)benzoate
CID 61306324
ethyl 3-amino-4-(2,2-difluoroethoxy)benzoate
CID 82006549
ethyl 3-amino-4-[(4-methylphenyl)methoxy]benzoate
CID 82057337
ethyl 3-amino-4-(2-cyclopropylethoxy)benzoate
CID 114157704
ethyl 3-amino-4-(furan-2-ylmethoxy)benzoate
CID 61312680
ethyl 3,4-diethoxybenzoate
CID 586407
ethyl 3-amino-4-(3,5-dimethylphenoxy)benzoate
CID 63423547
2-ethylbutyl 3-amino-4-ethoxybenzoate
CID 82930597
prop-2-enyl 3-bromo-4-ethoxybenzoate
CID 54793268
ethyl 3-amino-4-(2-ethylhexoxy)benzoate
CID 63423326
ethyl 3-amino-4-[(3-fluorophenyl)methoxy]benzoate
CID 82057348

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-prop-2-enoxybenzoate?
The IUPAC name of ethyl 3-amino-4-prop-2-enoxybenzoate (CID 82057340) is ethyl 3-amino-4-prop-2-enoxybenzoate.
What is the SMILES notation for ethyl 3-amino-4-prop-2-enoxybenzoate?
The canonical SMILES for ethyl 3-amino-4-prop-2-enoxybenzoate is C=CCOc1ccc(C(=O)OCC)cc1N.
What is the InChIKey of ethyl 3-amino-4-prop-2-enoxybenzoate?
The InChIKey is CGIWTUFJGZYNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-7-16-11-6-5-9(8-10(11)13)12(14)15-4-2/h3,5-6,8H,1,4,7,13H2,2H3.
What are the key properties of ethyl 3-amino-4-prop-2-enoxybenzoate?
ethyl 3-amino-4-prop-2-enoxybenzoate has a molecular weight of 221.26 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-prop-2-enoxybenzoate is sourced from PubChem (CID 82057340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).