ethyl 3-(3,4-diaminophenyl)prop-2-enoate

C11H14N2O2 — CID 169480115

IUPACethyl 3-(3,4-diaminophenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(N)c(N)c1
InChIInChI=1S/C11H14N2O2/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7H,2,12-13H2,1H3
InChIKeyUGVZPGMVRGKEFI-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.43
Rot. Bonds3

About ethyl 3-(3,4-diaminophenyl)prop-2-enoate

ethyl 3-(3,4-diaminophenyl)prop-2-enoate (PubChem CID 169480115) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is ethyl 3-(3,4-diaminophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(3,4-diaminophenyl)prop-2-enoate
PubChem CID169480115
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Nameethyl 3-(3,4-diaminophenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(N)c(N)c1
InChIInChI=1S/C11H14N2O2/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7H,2,12-13H2,1H3
InChIKeyUGVZPGMVRGKEFI-UHFFFAOYSA-N
XLogP1.43
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749811
ethyl (E)-3-(4-amino-3-propylphenyl)prop-2-enoate
CID 70185361
methyl 2-amino-5-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 169480837
ethyl (E)-3-[4-amino-3-(1-methoxypropyl)phenyl]prop-2-enoate
CID 70184605
ethyl 3-(3-hydroxy-4-methylphenyl)prop-2-enoate
CID 169480077
ethyl (E)-3-(4-propanoylphenyl)prop-2-enoate
CID 18348054
ethyl 3-(6-hydroxynaphthalen-2-yl)prop-2-enoate
CID 131876701
ethyl (E)-3-(2-amino-4-pyridinyl)prop-2-enoate
CID 68688040
ethyl (E)-3-[3-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl]-4-methoxyphenyl]prop-2-enoate
CID 23242190
ethyl (E)-3-(3-formylphenyl)prop-2-enoate
CID 11310219
ethyl (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate
CID 131872620
ethyl 3-(4-acetyl-2-aminophenyl)prop-2-enoate
CID 169480688

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-diaminophenyl)prop-2-enoate?
The IUPAC name of ethyl 3-(3,4-diaminophenyl)prop-2-enoate (CID 169480115) is ethyl 3-(3,4-diaminophenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(3,4-diaminophenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(3,4-diaminophenyl)prop-2-enoate is CCOC(=O)C=Cc1ccc(N)c(N)c1.
What is the InChIKey of ethyl 3-(3,4-diaminophenyl)prop-2-enoate?
The InChIKey is UGVZPGMVRGKEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7H,2,12-13H2,1H3.
What are the key properties of ethyl 3-(3,4-diaminophenyl)prop-2-enoate?
ethyl 3-(3,4-diaminophenyl)prop-2-enoate has a molecular weight of 206.24 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-diaminophenyl)prop-2-enoate is sourced from PubChem (CID 169480115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).