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

C13H17NO — CID 5375106

IUPAC(E)-3-[4-(diethylamino)phenyl]prop-2-enal
SMILESCCN(CC)c1ccc(/C=C/C=O)cc1
InChIInChI=1S/C13H17NO/c1-3-14(4-2)13-9-7-12(8-10-13)6-5-11-15/h5-11H,3-4H2,1-2H3/b6-5+
InChIKeyJXXOTBSUZDDHLT-AATRIKPKSA-N
MW203.28 g/mol
LogP2.74
Rot. Bonds5

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

(E)-3-[4-(diethylamino)phenyl]prop-2-enal (PubChem CID 5375106) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is (E)-3-[4-(diethylamino)phenyl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[4-(diethylamino)phenyl]prop-2-enal
PubChem CID5375106
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name(E)-3-[4-(diethylamino)phenyl]prop-2-enal
SMILESCCN(CC)c1ccc(/C=C/C=O)cc1
InChIInChI=1S/C13H17NO/c1-3-14(4-2)13-9-7-12(8-10-13)6-5-11-15/h5-11H,3-4H2,1-2H3/b6-5+
InChIKeyJXXOTBSUZDDHLT-AATRIKPKSA-N
XLogP2.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.74
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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Related Compounds

Crotamiton
CID 2883
4-(Dimethylamino)Benzaldehyde
CID 7479
N-Ethyl-o-crotonotoluidide
CID 688020
4-(Diethylamino)benzaldehyde
CID 67114
N,N-Bis(2-hydroxyethyl)-p-toluidine
CID 76497
4-(Dimethylamino)cinnamaldehyde
CID 5284506
N-(4-Methylphenyl)maleimide
CID 15399
4-(1-Pyrrolidinyl)benzaldehyde
CID 104037
4-(4-Methylpiperazin-1-yl)benzaldehyde
CID 736533
trans,trans-Bis[4-(dimethylamino)benzylidene]acetone
CID 785543
N,N-diethyl-p-toluidine
CID 69177
N,N-Bis(2-hydroxypropyl)-p-toluidine
CID 161976

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(diethylamino)phenyl]prop-2-enal?
The IUPAC name of (E)-3-[4-(diethylamino)phenyl]prop-2-enal (CID 5375106) is (E)-3-[4-(diethylamino)phenyl]prop-2-enal.
What is the SMILES notation for (E)-3-[4-(diethylamino)phenyl]prop-2-enal?
The canonical SMILES for (E)-3-[4-(diethylamino)phenyl]prop-2-enal is CCN(CC)c1ccc(/C=C/C=O)cc1.
What is the InChIKey of (E)-3-[4-(diethylamino)phenyl]prop-2-enal?
The InChIKey is JXXOTBSUZDDHLT-AATRIKPKSA-N. The full InChI is InChI=1S/C13H17NO/c1-3-14(4-2)13-9-7-12(8-10-13)6-5-11-15/h5-11H,3-4H2,1-2H3/b6-5+.
What are the key properties of (E)-3-[4-(diethylamino)phenyl]prop-2-enal?
(E)-3-[4-(diethylamino)phenyl]prop-2-enal has a molecular weight of 203.28 g/mol, XLogP of 2.74, 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]prop-2-enal is sourced from PubChem (CID 5375106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).