(E)-3-[4-(dimethylamino)phenyl]prop-2-enal

C11H13NO — CID 5284506

IUPAC(E)-3-[4-(dimethylamino)phenyl]prop-2-enal
SMILESCN(C)c1ccc(/C=C/C=O)cc1
InChIInChI=1S/C11H13NO/c1-12(2)11-7-5-10(6-8-11)4-3-9-13/h3-9H,1-2H3/b4-3+
InChIKeyRUKJCCIJLIMGEP-ONEGZZNKSA-N
MW175.23 g/mol
LogP1.96
Rot. Bonds3

About (E)-3-[4-(dimethylamino)phenyl]prop-2-enal

(E)-3-[4-(dimethylamino)phenyl]prop-2-enal (PubChem CID 5284506) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is (E)-3-[4-(dimethylamino)phenyl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[4-(dimethylamino)phenyl]prop-2-enal
PubChem CID5284506
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name(E)-3-[4-(dimethylamino)phenyl]prop-2-enal
SMILESCN(C)c1ccc(/C=C/C=O)cc1
InChIInChI=1S/C11H13NO/c1-12(2)11-7-5-10(6-8-11)4-3-9-13/h3-9H,1-2H3/b4-3+
InChIKeyRUKJCCIJLIMGEP-ONEGZZNKSA-N
XLogP1.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dimethylamino)phenyl]prop-2-enal?
The IUPAC name of (E)-3-[4-(dimethylamino)phenyl]prop-2-enal (CID 5284506) is (E)-3-[4-(dimethylamino)phenyl]prop-2-enal.
What is the SMILES notation for (E)-3-[4-(dimethylamino)phenyl]prop-2-enal?
The canonical SMILES for (E)-3-[4-(dimethylamino)phenyl]prop-2-enal is CN(C)c1ccc(/C=C/C=O)cc1.
What is the InChIKey of (E)-3-[4-(dimethylamino)phenyl]prop-2-enal?
The InChIKey is RUKJCCIJLIMGEP-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H13NO/c1-12(2)11-7-5-10(6-8-11)4-3-9-13/h3-9H,1-2H3/b4-3+.
What are the key properties of (E)-3-[4-(dimethylamino)phenyl]prop-2-enal?
(E)-3-[4-(dimethylamino)phenyl]prop-2-enal has a molecular weight of 175.23 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dimethylamino)phenyl]prop-2-enal is sourced from PubChem (CID 5284506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).