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

C13H17NO2 — CID 170496009

IUPAC4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde
SMILESCNCCC=Cc1cc(OC)ccc1C=O
InChIInChI=1S/C13H17NO2/c1-14-8-4-3-5-11-9-13(16-2)7-6-12(11)10-15/h3,5-7,9-10,14H,4,8H2,1-2H3
InChIKeyIADOIBGPDRKYFX-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.13
Rot. Bonds6

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

4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde (PubChem CID 170496009) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde.

Molecular Properties

Compound Name4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde
PubChem CID170496009
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde
SMILESCNCCC=Cc1cc(OC)ccc1C=O
InChIInChI=1S/C13H17NO2/c1-14-8-4-3-5-11-9-13(16-2)7-6-12(11)10-15/h3,5-7,9-10,14H,4,8H2,1-2H3
InChIKeyIADOIBGPDRKYFX-UHFFFAOYSA-N
XLogP2.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methyl-2-[4-(methylamino)but-1-enyl]benzaldehyde
CID 170495666
(E)-4-(2-fluoro-4-methoxyphenyl)-N-methylbut-3-en-1-amine
CID 103396908
4-methoxy-2-(3-sulfanylprop-1-enyl)benzaldehyde
CID 169455417
4-methoxy-2-[4-(methylamino)but-1-enyl]benzonitrile
CID 170496210
5-hydroxy-4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde
CID 170496309
4-(2,5-dimethoxyphenyl)-N-ethylbut-3-en-1-amine
CID 79592499
N-ethyl-4-(4-methoxy-2-methylphenyl)but-3-en-1-amine
CID 79589795
4-(4-fluoro-2-methoxyphenyl)-N-methylbut-3-en-1-amine
CID 170495635
N-[3-(2-formyl-4-methoxyphenyl)prop-2-enyl]acetamide
CID 169465711
4-methoxy-2-[(1E)-4-oxobuta-1,3-dienyl]benzaldehyde
CID 172555495
N-[4-(2,5-dimethoxyphenyl)but-3-enyl]acetamide
CID 170488942
tert-butyl N-[4-(5-methoxy-2-methylphenyl)but-3-enyl]carbamate
CID 170490363

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde?
The IUPAC name of 4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde (CID 170496009) is 4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde.
What is the SMILES notation for 4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde?
The canonical SMILES for 4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde is CNCCC=Cc1cc(OC)ccc1C=O.
What is the InChIKey of 4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde?
The InChIKey is IADOIBGPDRKYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-14-8-4-3-5-11-9-13(16-2)7-6-12(11)10-15/h3,5-7,9-10,14H,4,8H2,1-2H3.
What are the key properties of 4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde?
4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde has a molecular weight of 219.28 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde is sourced from PubChem (CID 170496009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).