methyl 4-(3-aminophenyl)but-3-enoate

C11H13NO2 — CID 77486724

IUPACmethyl 4-(3-aminophenyl)but-3-enoate
SMILESCOC(=O)CC=Cc1cccc(N)c1
InChIInChI=1S/C11H13NO2/c1-14-11(13)7-3-5-9-4-2-6-10(12)8-9/h2-6,8H,7,12H2,1H3
InChIKeyZHCVXVDOVAKESE-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.85
Rot. Bonds3

About methyl 4-(3-aminophenyl)but-3-enoate

methyl 4-(3-aminophenyl)but-3-enoate (PubChem CID 77486724) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is methyl 4-(3-aminophenyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 4-(3-aminophenyl)but-3-enoate
PubChem CID77486724
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Namemethyl 4-(3-aminophenyl)but-3-enoate
SMILESCOC(=O)CC=Cc1cccc(N)c1
InChIInChI=1S/C11H13NO2/c1-14-11(13)7-3-5-9-4-2-6-10(12)8-9/h2-6,8H,7,12H2,1H3
InChIKeyZHCVXVDOVAKESE-UHFFFAOYSA-N
XLogP1.85
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.85
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 4-aminocinnamate
CID 736317
Carbamic acid, (3-methylphenyl)-, methyl ester
CID 596693
(2E)-3-(3-aminophenyl)acrylic acid
CID 700673
Methyl 3-(4-aminophenyl)propanoate
CID 417374
Methyl 3-aminophenylacetate
CID 13054266
Methyl 3-(4-aminophenyl)selanylpropanoate
CID 155568557
Methyl 4-aminobenzenebutanoate
CID 88628
Ethyl 3-(4-aminophenyl)acrylate
CID 97826
Methyl 2-(4-aminophenyl)acetate
CID 2761030
Methyl p-aminocinnamate
CID 6365615
Copper, (ethanedioato(2-)-O,O')bis(3-methylbenzenamine)-, (SP-4-2)-
CID 3044027
Iron, bis(3-methylbenzenamine)(ethanedioato(2-)-O,O')-
CID 3058289

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-aminophenyl)but-3-enoate?
The IUPAC name of methyl 4-(3-aminophenyl)but-3-enoate (CID 77486724) is methyl 4-(3-aminophenyl)but-3-enoate.
What is the SMILES notation for methyl 4-(3-aminophenyl)but-3-enoate?
The canonical SMILES for methyl 4-(3-aminophenyl)but-3-enoate is COC(=O)CC=Cc1cccc(N)c1.
What is the InChIKey of methyl 4-(3-aminophenyl)but-3-enoate?
The InChIKey is ZHCVXVDOVAKESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-14-11(13)7-3-5-9-4-2-6-10(12)8-9/h2-6,8H,7,12H2,1H3.
What are the key properties of methyl 4-(3-aminophenyl)but-3-enoate?
methyl 4-(3-aminophenyl)but-3-enoate has a molecular weight of 191.23 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-aminophenyl)but-3-enoate is sourced from PubChem (CID 77486724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).