3,4-dimethoxy-5-[2-(methylamino)ethyl]benzaldehyde

C12H17NO3 — CID 117320008

IUPAC3,4-dimethoxy-5-[2-(methylamino)ethyl]benzaldehyde
SMILESCNCCc1cc(C=O)cc(OC)c1OC
InChIInChI=1S/C12H17NO3/c1-13-5-4-10-6-9(8-14)7-11(15-2)12(10)16-3/h6-8,13H,4-5H2,1-3H3
InChIKeyOZXLUMUXVIASIV-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.28
Rot. Bonds6

About 3,4-dimethoxy-5-[2-(methylamino)ethyl]benzaldehyde

3,4-dimethoxy-5-[2-(methylamino)ethyl]benzaldehyde (PubChem CID 117320008) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3,4-dimethoxy-5-[2-(methylamino)ethyl]benzaldehyde.

Molecular Properties

Compound Name3,4-dimethoxy-5-[2-(methylamino)ethyl]benzaldehyde
PubChem CID117320008
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3,4-dimethoxy-5-[2-(methylamino)ethyl]benzaldehyde
SMILESCNCCc1cc(C=O)cc(OC)c1OC
InChIInChI=1S/C12H17NO3/c1-13-5-4-10-6-9(8-14)7-11(15-2)12(10)16-3/h6-8,13H,4-5H2,1-3H3
InChIKeyOZXLUMUXVIASIV-UHFFFAOYSA-N
XLogP1.28
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-4,5-dimethoxybenzaldehyde
CID 88965998
2-(5-formyl-2,3-dimethoxyphenyl)acetonitrile
CID 117293177
3,4-dimethoxy-5-(methoxymethyl)benzaldehyde
CID 117275838
ethane;3,4,5-trimethoxybenzaldehyde
CID 143400832
3-[1-hydroxy-2-(methylamino)ethyl]-4,5-dimethoxybenzaldehyde
CID 117350635
4-[[4-[(4-formyl-2,6-dimethoxyphenoxy)methyl]-2,5-dimethoxyphenyl]methoxy]-3,5-dimethoxybenzaldehyde
CID 21037530
3-(3-hydroxyprop-1-enyl)-4,5-dimethoxybenzaldehyde
CID 169454316
2-[3-fluoro-5-(fluoromethyl)-2-methoxyphenyl]-N-methylethanamine
CID 117306682
4,5-dimethoxy-2-[2-(methylamino)ethyl]aniline
CID 22439028
methyl 2-(2-fluoro-5-formyl-3-methoxyphenyl)acetate
CID 171022888
2-(2-chloro-3,4,6-trimethoxyphenyl)-N-methylethanamine
CID 117403574
3-methoxy-4-(methoxymethoxy)-5-methylbenzaldehyde
CID 89120820

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-5-[2-(methylamino)ethyl]benzaldehyde?
The IUPAC name of 3,4-dimethoxy-5-[2-(methylamino)ethyl]benzaldehyde (CID 117320008) is 3,4-dimethoxy-5-[2-(methylamino)ethyl]benzaldehyde.
What is the SMILES notation for 3,4-dimethoxy-5-[2-(methylamino)ethyl]benzaldehyde?
The canonical SMILES for 3,4-dimethoxy-5-[2-(methylamino)ethyl]benzaldehyde is CNCCc1cc(C=O)cc(OC)c1OC.
What is the InChIKey of 3,4-dimethoxy-5-[2-(methylamino)ethyl]benzaldehyde?
The InChIKey is OZXLUMUXVIASIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-13-5-4-10-6-9(8-14)7-11(15-2)12(10)16-3/h6-8,13H,4-5H2,1-3H3.
What are the key properties of 3,4-dimethoxy-5-[2-(methylamino)ethyl]benzaldehyde?
3,4-dimethoxy-5-[2-(methylamino)ethyl]benzaldehyde has a molecular weight of 223.27 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-5-[2-(methylamino)ethyl]benzaldehyde is sourced from PubChem (CID 117320008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).