(E)-3-[4-(diethylamino)phenyl]-2-methylprop-2-enal

C14H19NO — CID 19888201

IUPAC(E)-3-[4-(diethylamino)phenyl]-2-methylprop-2-enal
SMILESCCN(CC)c1ccc(/C=C(\C)C=O)cc1
InChIInChI=1S/C14H19NO/c1-4-15(5-2)14-8-6-13(7-9-14)10-12(3)11-16/h6-11H,4-5H2,1-3H3/b12-10+
InChIKeyWBDLYRAVQFWBPI-ZRDIBKRKSA-N
MW217.31 g/mol
LogP3.13
Rot. Bonds5

About (E)-3-[4-(diethylamino)phenyl]-2-methylprop-2-enal

(E)-3-[4-(diethylamino)phenyl]-2-methylprop-2-enal (PubChem CID 19888201) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is (E)-3-[4-(diethylamino)phenyl]-2-methylprop-2-enal.

Molecular Properties

Compound Name(E)-3-[4-(diethylamino)phenyl]-2-methylprop-2-enal
PubChem CID19888201
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name(E)-3-[4-(diethylamino)phenyl]-2-methylprop-2-enal
SMILESCCN(CC)c1ccc(/C=C(\C)C=O)cc1
InChIInChI=1S/C14H19NO/c1-4-15(5-2)14-8-6-13(7-9-14)10-12(3)11-16/h6-11H,4-5H2,1-3H3/b12-10+
InChIKeyWBDLYRAVQFWBPI-ZRDIBKRKSA-N
XLogP3.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 53.13
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-(diethylamino)phenyl]-2-methylprop-2-enal?
The IUPAC name of (E)-3-[4-(diethylamino)phenyl]-2-methylprop-2-enal (CID 19888201) is (E)-3-[4-(diethylamino)phenyl]-2-methylprop-2-enal.
What is the SMILES notation for (E)-3-[4-(diethylamino)phenyl]-2-methylprop-2-enal?
The canonical SMILES for (E)-3-[4-(diethylamino)phenyl]-2-methylprop-2-enal is CCN(CC)c1ccc(/C=C(\C)C=O)cc1.
What is the InChIKey of (E)-3-[4-(diethylamino)phenyl]-2-methylprop-2-enal?
The InChIKey is WBDLYRAVQFWBPI-ZRDIBKRKSA-N. The full InChI is InChI=1S/C14H19NO/c1-4-15(5-2)14-8-6-13(7-9-14)10-12(3)11-16/h6-11H,4-5H2,1-3H3/b12-10+.
What are the key properties of (E)-3-[4-(diethylamino)phenyl]-2-methylprop-2-enal?
(E)-3-[4-(diethylamino)phenyl]-2-methylprop-2-enal has a molecular weight of 217.31 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(diethylamino)phenyl]-2-methylprop-2-enal is sourced from PubChem (CID 19888201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).