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

C12H15NO — CID 102200939

IUPAC(E)-3-[4-(dimethylamino)phenyl]but-2-enal
SMILESC/C(=C\C=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C12H15NO/c1-10(8-9-14)11-4-6-12(7-5-11)13(2)3/h4-9H,1-3H3/b10-8+
InChIKeyNIMTWCPIMTUESX-CSKARUKUSA-N
MW189.26 g/mol
LogP2.35
Rot. Bonds3

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

(E)-3-[4-(dimethylamino)phenyl]but-2-enal (PubChem CID 102200939) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is (E)-3-[4-(dimethylamino)phenyl]but-2-enal.

Molecular Properties

Compound Name(E)-3-[4-(dimethylamino)phenyl]but-2-enal
PubChem CID102200939
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name(E)-3-[4-(dimethylamino)phenyl]but-2-enal
SMILESC/C(=C\C=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C12H15NO/c1-10(8-9-14)11-4-6-12(7-5-11)13(2)3/h4-9H,1-3H3/b10-8+
InChIKeyNIMTWCPIMTUESX-CSKARUKUSA-N
XLogP2.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.35
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

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(2E)-9-[4-(dimethylamino)phenyl]-3,7-dimethylnona-2,4,6,8-tetraenal
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[amino-[4-(dimethylamino)phenyl]methylidene]azanium
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4-[(Z)-N-(dimethylamino)-C-methylcarbonimidoyl]-N,N-dimethylaniline
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CID 69397190
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CID 67236590
3-acetyl-1-[4-(dimethylamino)phenyl]pent-2-ene-1,4-dione
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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dimethylamino)phenyl]but-2-enal?
The IUPAC name of (E)-3-[4-(dimethylamino)phenyl]but-2-enal (CID 102200939) is (E)-3-[4-(dimethylamino)phenyl]but-2-enal.
What is the SMILES notation for (E)-3-[4-(dimethylamino)phenyl]but-2-enal?
The canonical SMILES for (E)-3-[4-(dimethylamino)phenyl]but-2-enal is C/C(=C\C=O)c1ccc(N(C)C)cc1.
What is the InChIKey of (E)-3-[4-(dimethylamino)phenyl]but-2-enal?
The InChIKey is NIMTWCPIMTUESX-CSKARUKUSA-N. The full InChI is InChI=1S/C12H15NO/c1-10(8-9-14)11-4-6-12(7-5-11)13(2)3/h4-9H,1-3H3/b10-8+.
What are the key properties of (E)-3-[4-(dimethylamino)phenyl]but-2-enal?
(E)-3-[4-(dimethylamino)phenyl]but-2-enal has a molecular weight of 189.26 g/mol, XLogP of 2.35, 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]but-2-enal is sourced from PubChem (CID 102200939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).