ethyl (E)-4-(2-aminophenyl)-3-methylbut-3-enoate

C13H17NO2 — CID 163683237

IUPACethyl (E)-4-(2-aminophenyl)-3-methylbut-3-enoate
SMILESCCOC(=O)C/C(C)=C/c1ccccc1N
InChIInChI=1S/C13H17NO2/c1-3-16-13(15)9-10(2)8-11-6-4-5-7-12(11)14/h4-8H,3,9,14H2,1-2H3/b10-8+
InChIKeyJMPLWRMQTNRWGG-CSKARUKUSA-N
MW219.28 g/mol
LogP2.63
Rot. Bonds4

About ethyl (E)-4-(2-aminophenyl)-3-methylbut-3-enoate

ethyl (E)-4-(2-aminophenyl)-3-methylbut-3-enoate (PubChem CID 163683237) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is ethyl (E)-4-(2-aminophenyl)-3-methylbut-3-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(2-aminophenyl)-3-methylbut-3-enoate
PubChem CID163683237
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Nameethyl (E)-4-(2-aminophenyl)-3-methylbut-3-enoate
SMILESCCOC(=O)C/C(C)=C/c1ccccc1N
InChIInChI=1S/C13H17NO2/c1-3-16-13(15)9-10(2)8-11-6-4-5-7-12(11)14/h4-8H,3,9,14H2,1-2H3/b10-8+
InChIKeyJMPLWRMQTNRWGG-CSKARUKUSA-N
XLogP2.63
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-3-phenylpent-3-enoate
CID 134988020
ethyl 3-(2-aminophenyl)prop-2-enoate;hydrochloride
CID 70254002
diethyl 2-[(2-ethoxyphenyl)methylidene]butanedioate
CID 176898227
ethyl 4-methyl-3-phenylpent-3-enoate
CID 14521609
CID 6332799
CID 6332799
4-ethoxy-2-(naphthalen-1-ylmethylidene)-4-oxobutanoic acid
CID 54320420
methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 11240788
ethyl 4-bromo-3-methylbut-3-enoate
CID 174775720
ethane;methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 91121602
benzamide;3-ethoxy-3-oxopropanoic acid
CID 174904101
ethyl 3,5-dioxo-5-phenylpentanoate
CID 14099759
2-[(E)-3-(4-fluorophenyl)-2-methylprop-1-enyl]aniline
CID 167290993

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(2-aminophenyl)-3-methylbut-3-enoate?
The IUPAC name of ethyl (E)-4-(2-aminophenyl)-3-methylbut-3-enoate (CID 163683237) is ethyl (E)-4-(2-aminophenyl)-3-methylbut-3-enoate.
What is the SMILES notation for ethyl (E)-4-(2-aminophenyl)-3-methylbut-3-enoate?
The canonical SMILES for ethyl (E)-4-(2-aminophenyl)-3-methylbut-3-enoate is CCOC(=O)C/C(C)=C/c1ccccc1N.
What is the InChIKey of ethyl (E)-4-(2-aminophenyl)-3-methylbut-3-enoate?
The InChIKey is JMPLWRMQTNRWGG-CSKARUKUSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-16-13(15)9-10(2)8-11-6-4-5-7-12(11)14/h4-8H,3,9,14H2,1-2H3/b10-8+.
What are the key properties of ethyl (E)-4-(2-aminophenyl)-3-methylbut-3-enoate?
ethyl (E)-4-(2-aminophenyl)-3-methylbut-3-enoate has a molecular weight of 219.28 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(2-aminophenyl)-3-methylbut-3-enoate is sourced from PubChem (CID 163683237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).