ethyl 4-(4-amino-2,6-dimethylphenyl)but-3-enoate

C14H19NO2 — CID 170796171

IUPACethyl 4-(4-amino-2,6-dimethylphenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1c(C)cc(N)cc1C
InChIInChI=1S/C14H19NO2/c1-4-17-14(16)7-5-6-13-10(2)8-12(15)9-11(13)3/h5-6,8-9H,4,7,15H2,1-3H3
InChIKeyZQOKVPDCFXCSMI-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.85
Rot. Bonds4

About ethyl 4-(4-amino-2,6-dimethylphenyl)but-3-enoate

ethyl 4-(4-amino-2,6-dimethylphenyl)but-3-enoate (PubChem CID 170796171) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is ethyl 4-(4-amino-2,6-dimethylphenyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(4-amino-2,6-dimethylphenyl)but-3-enoate
PubChem CID170796171
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Nameethyl 4-(4-amino-2,6-dimethylphenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1c(C)cc(N)cc1C
InChIInChI=1S/C14H19NO2/c1-4-17-14(16)7-5-6-13-10(2)8-12(15)9-11(13)3/h5-6,8-9H,4,7,15H2,1-3H3
InChIKeyZQOKVPDCFXCSMI-UHFFFAOYSA-N
XLogP2.85
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.85
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-(4-methoxy-2,6-dimethylphenyl)but-3-enoate
CID 170796451
ethyl 4-(4-hydroxy-3,5-dimethylphenyl)but-3-enoate
CID 170796048
4-(4-ethoxy-4-oxobut-1-enyl)-3,5-difluorobenzoic acid
CID 170796683
ethyl 4-(4-amino-2-chloro-3-pyridinyl)but-3-enoate
CID 170797194
ethyl 4-(2,5-dimethylphenyl)but-3-enoate
CID 170795675
ethyl 4-(6-amino-2,3-difluorophenyl)but-3-enoate
CID 170796183
ethyl 4-(2-methylphenyl)but-3-enoate
CID 86054840
ethyl 4-(2-amino-4-methylphenyl)but-3-enoate
CID 170795846
ethyl 4-(5-chloro-2-methylphenyl)but-3-enoate
CID 170795643
ethyl 4-(6-amino-2-pyridinyl)but-3-enoate
CID 170795572
ethyl 4-(2-amino-4-hydroxyphenyl)but-3-enoate
CID 170795886
ethyl 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enoate
CID 170796050

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-amino-2,6-dimethylphenyl)but-3-enoate?
The IUPAC name of ethyl 4-(4-amino-2,6-dimethylphenyl)but-3-enoate (CID 170796171) is ethyl 4-(4-amino-2,6-dimethylphenyl)but-3-enoate.
What is the SMILES notation for ethyl 4-(4-amino-2,6-dimethylphenyl)but-3-enoate?
The canonical SMILES for ethyl 4-(4-amino-2,6-dimethylphenyl)but-3-enoate is CCOC(=O)CC=Cc1c(C)cc(N)cc1C.
What is the InChIKey of ethyl 4-(4-amino-2,6-dimethylphenyl)but-3-enoate?
The InChIKey is ZQOKVPDCFXCSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-4-17-14(16)7-5-6-13-10(2)8-12(15)9-11(13)3/h5-6,8-9H,4,7,15H2,1-3H3.
What are the key properties of ethyl 4-(4-amino-2,6-dimethylphenyl)but-3-enoate?
ethyl 4-(4-amino-2,6-dimethylphenyl)but-3-enoate has a molecular weight of 233.31 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-amino-2,6-dimethylphenyl)but-3-enoate is sourced from PubChem (CID 170796171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).