5-hydroxy-4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde

C13H17NO3 — CID 170496309

IUPAC5-hydroxy-4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde
SMILESCNCCC=Cc1cc(OC)c(O)cc1C=O
InChIInChI=1S/C13H17NO3/c1-14-6-4-3-5-10-8-13(17-2)12(16)7-11(10)9-15/h3,5,7-9,14,16H,4,6H2,1-2H3
InChIKeyUWLWDKGTBMXDJG-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.84
Rot. Bonds6

About 5-hydroxy-4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde

5-hydroxy-4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde (PubChem CID 170496309) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 5-hydroxy-4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde.

Molecular Properties

Compound Name5-hydroxy-4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde
PubChem CID170496309
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name5-hydroxy-4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde
SMILESCNCCC=Cc1cc(OC)c(O)cc1C=O
InChIInChI=1S/C13H17NO3/c1-14-6-4-3-5-10-8-13(17-2)12(16)7-11(10)9-15/h3,5,7-9,14,16H,4,6H2,1-2H3
InChIKeyUWLWDKGTBMXDJG-UHFFFAOYSA-N
XLogP1.84
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-5-methoxy-2-(4-sulfanylbut-1-enyl)benzaldehyde
CID 170478897
2-(3-aminoprop-1-enyl)-4-hydroxy-5-methoxybenzaldehyde
CID 169464063
4-(2-formyl-4-hydroxy-5-methoxyphenyl)but-3-enenitrile
CID 170800253
4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde
CID 170496009
tert-butyl N-[4-(2-formyl-4,5-dimethoxyphenyl)but-3-enyl]carbamate
CID 170491319
4,5-dimethoxy-2-[4-(methylamino)but-1-enyl]benzoic acid
CID 170496648
4-methyl-2-[4-(methylamino)but-1-enyl]benzaldehyde
CID 170495666
4-(4-fluoro-2-methoxyphenyl)-N-methylbut-3-en-1-amine
CID 170495635
4-hydroxy-5-methoxy-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170815009
4-hydroxy-2-[(hydroxyamino)methyl]-5-methoxybenzaldehyde
CID 117286677
4-(2-formyl-4,5-dimethoxyphenyl)but-3-enamide
CID 170798764
2-amino-5-hydroxy-4-methoxybenzaldehyde
CID 123401327

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde?
The IUPAC name of 5-hydroxy-4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde (CID 170496309) is 5-hydroxy-4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde.
What is the SMILES notation for 5-hydroxy-4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde?
The canonical SMILES for 5-hydroxy-4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde is CNCCC=Cc1cc(OC)c(O)cc1C=O.
What is the InChIKey of 5-hydroxy-4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde?
The InChIKey is UWLWDKGTBMXDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-14-6-4-3-5-10-8-13(17-2)12(16)7-11(10)9-15/h3,5,7-9,14,16H,4,6H2,1-2H3.
What are the key properties of 5-hydroxy-4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde?
5-hydroxy-4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde has a molecular weight of 235.28 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde is sourced from PubChem (CID 170496309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).