methyl 2-[4-(dimethylamino)phenyl]-3-methylbut-2-enoate

C14H19NO2 — CID 2802954

IUPACmethyl 2-[4-(dimethylamino)phenyl]-3-methylbut-2-enoate
SMILESCOC(=O)C(=C(C)C)c1ccc(N(C)C)cc1
InChIInChI=1S/C14H19NO2/c1-10(2)13(14(16)17-5)11-6-8-12(9-7-11)15(3)4/h6-9H,1-5H3
InChIKeyZNVKBXBLBSCHDQ-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.72
Rot. Bonds3

About methyl 2-[4-(dimethylamino)phenyl]-3-methylbut-2-enoate

methyl 2-[4-(dimethylamino)phenyl]-3-methylbut-2-enoate (PubChem CID 2802954) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is methyl 2-[4-(dimethylamino)phenyl]-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 2-[4-(dimethylamino)phenyl]-3-methylbut-2-enoate
PubChem CID2802954
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Namemethyl 2-[4-(dimethylamino)phenyl]-3-methylbut-2-enoate
SMILESCOC(=O)C(=C(C)C)c1ccc(N(C)C)cc1
InChIInChI=1S/C14H19NO2/c1-10(2)13(14(16)17-5)11-6-8-12(9-7-11)15(3)4/h6-9H,1-5H3
InChIKeyZNVKBXBLBSCHDQ-UHFFFAOYSA-N
XLogP2.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(dimethylamino)phenyl]-3-methylbut-2-enoate?
The IUPAC name of methyl 2-[4-(dimethylamino)phenyl]-3-methylbut-2-enoate (CID 2802954) is methyl 2-[4-(dimethylamino)phenyl]-3-methylbut-2-enoate.
What is the SMILES notation for methyl 2-[4-(dimethylamino)phenyl]-3-methylbut-2-enoate?
The canonical SMILES for methyl 2-[4-(dimethylamino)phenyl]-3-methylbut-2-enoate is COC(=O)C(=C(C)C)c1ccc(N(C)C)cc1.
What is the InChIKey of methyl 2-[4-(dimethylamino)phenyl]-3-methylbut-2-enoate?
The InChIKey is ZNVKBXBLBSCHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-10(2)13(14(16)17-5)11-6-8-12(9-7-11)15(3)4/h6-9H,1-5H3.
What are the key properties of methyl 2-[4-(dimethylamino)phenyl]-3-methylbut-2-enoate?
methyl 2-[4-(dimethylamino)phenyl]-3-methylbut-2-enoate has a molecular weight of 233.31 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(dimethylamino)phenyl]-3-methylbut-2-enoate is sourced from PubChem (CID 2802954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).