5-[1-hydroxy-2-(methylamino)ethyl]-2,3-dimethoxybenzaldehyde

C12H17NO4 — CID 117350636

IUPAC5-[1-hydroxy-2-(methylamino)ethyl]-2,3-dimethoxybenzaldehyde
SMILESCNCC(O)c1cc(C=O)c(OC)c(OC)c1
InChIInChI=1S/C12H17NO4/c1-13-6-10(15)8-4-9(7-14)12(17-3)11(5-8)16-2/h4-5,7,10,13,15H,6H2,1-3H3
InChIKeyGTMQRDDMCACNGG-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.77
Rot. Bonds6

About 5-[1-hydroxy-2-(methylamino)ethyl]-2,3-dimethoxybenzaldehyde

5-[1-hydroxy-2-(methylamino)ethyl]-2,3-dimethoxybenzaldehyde (PubChem CID 117350636) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 5-[1-hydroxy-2-(methylamino)ethyl]-2,3-dimethoxybenzaldehyde.

Molecular Properties

Compound Name5-[1-hydroxy-2-(methylamino)ethyl]-2,3-dimethoxybenzaldehyde
PubChem CID117350636
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name5-[1-hydroxy-2-(methylamino)ethyl]-2,3-dimethoxybenzaldehyde
SMILESCNCC(O)c1cc(C=O)c(OC)c(OC)c1
InChIInChI=1S/C12H17NO4/c1-13-6-10(15)8-4-9(7-14)12(17-3)11(5-8)16-2/h4-5,7,10,13,15H,6H2,1-3H3
InChIKeyGTMQRDDMCACNGG-UHFFFAOYSA-N
XLogP0.77
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(difluoromethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanol
CID 117406783
3-[1-hydroxy-2-(methylamino)ethyl]-4,5-dimethoxybenzaldehyde
CID 117350635
1-(4-amino-3,5-dimethoxyphenyl)-2-(methylamino)ethanol
CID 117325570
5-(1-aminoethyl)-2,3-dimethoxybenzaldehyde
CID 117298695
4-[1-hydroxy-2-(methylamino)ethyl]-2-methoxy-6-methylphenol
CID 117301901
2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzaldehyde
CID 20598480
2-(propan-2-ylamino)-1-(3,4,5-trimethoxyphenyl)ethanol
CID 62773539
2-fluoro-5-[1-hydroxy-2-(methylamino)ethyl]-3-methoxyphenol
CID 84783811
1-(4-bromo-3-methoxyphenyl)-2-(methylamino)ethanol
CID 83734466
1-(3-tert-butyl-4-methoxy-5-methylphenyl)-2-(methylamino)ethanol
CID 117382207
2-methoxy-1-(3,4,5-trimethoxyphenyl)ethanol
CID 79566976
2-sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanol
CID 116830062

Frequently Asked Questions

What is the IUPAC name of 5-[1-hydroxy-2-(methylamino)ethyl]-2,3-dimethoxybenzaldehyde?
The IUPAC name of 5-[1-hydroxy-2-(methylamino)ethyl]-2,3-dimethoxybenzaldehyde (CID 117350636) is 5-[1-hydroxy-2-(methylamino)ethyl]-2,3-dimethoxybenzaldehyde.
What is the SMILES notation for 5-[1-hydroxy-2-(methylamino)ethyl]-2,3-dimethoxybenzaldehyde?
The canonical SMILES for 5-[1-hydroxy-2-(methylamino)ethyl]-2,3-dimethoxybenzaldehyde is CNCC(O)c1cc(C=O)c(OC)c(OC)c1.
What is the InChIKey of 5-[1-hydroxy-2-(methylamino)ethyl]-2,3-dimethoxybenzaldehyde?
The InChIKey is GTMQRDDMCACNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-13-6-10(15)8-4-9(7-14)12(17-3)11(5-8)16-2/h4-5,7,10,13,15H,6H2,1-3H3.
What are the key properties of 5-[1-hydroxy-2-(methylamino)ethyl]-2,3-dimethoxybenzaldehyde?
5-[1-hydroxy-2-(methylamino)ethyl]-2,3-dimethoxybenzaldehyde has a molecular weight of 239.27 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-hydroxy-2-(methylamino)ethyl]-2,3-dimethoxybenzaldehyde is sourced from PubChem (CID 117350636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).