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

C13H17NO2 — CID 11390367

IUPACmethyl (E)-3-[4-(dimethylamino)phenyl]-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C13H17NO2/c1-10(13(15)16-4)9-11-5-7-12(8-6-11)14(2)3/h5-9H,1-4H3/b10-9+
InChIKeyXHWZYDHVSCSHKG-MDZDMXLPSA-N
MW219.28 g/mol
LogP2.33
Rot. Bonds3

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

methyl (E)-3-[4-(dimethylamino)phenyl]-2-methylprop-2-enoate (PubChem CID 11390367) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is methyl (E)-3-[4-(dimethylamino)phenyl]-2-methylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-(dimethylamino)phenyl]-2-methylprop-2-enoate
PubChem CID11390367
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namemethyl (E)-3-[4-(dimethylamino)phenyl]-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C13H17NO2/c1-10(13(15)16-4)9-11-5-7-12(8-6-11)14(2)3/h5-9H,1-4H3/b10-9+
InChIKeyXHWZYDHVSCSHKG-MDZDMXLPSA-N
XLogP2.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.33
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 (E)-3-[4-(dimethylamino)phenyl]-2-methylprop-2-enoate?
The IUPAC name of methyl (E)-3-[4-(dimethylamino)phenyl]-2-methylprop-2-enoate (CID 11390367) is methyl (E)-3-[4-(dimethylamino)phenyl]-2-methylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-(dimethylamino)phenyl]-2-methylprop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-(dimethylamino)phenyl]-2-methylprop-2-enoate is COC(=O)/C(C)=C/c1ccc(N(C)C)cc1.
What is the InChIKey of methyl (E)-3-[4-(dimethylamino)phenyl]-2-methylprop-2-enoate?
The InChIKey is XHWZYDHVSCSHKG-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10(13(15)16-4)9-11-5-7-12(8-6-11)14(2)3/h5-9H,1-4H3/b10-9+.
What are the key properties of methyl (E)-3-[4-(dimethylamino)phenyl]-2-methylprop-2-enoate?
methyl (E)-3-[4-(dimethylamino)phenyl]-2-methylprop-2-enoate has a molecular weight of 219.28 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-(dimethylamino)phenyl]-2-methylprop-2-enoate is sourced from PubChem (CID 11390367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).