3-[1-hydroxy-2-(methylamino)ethyl]-4,5-dimethoxybenzaldehyde

C12H17NO4 — CID 117350635

IUPAC3-[1-hydroxy-2-(methylamino)ethyl]-4,5-dimethoxybenzaldehyde
SMILESCNCC(O)c1cc(C=O)cc(OC)c1OC
InChIInChI=1S/C12H17NO4/c1-13-6-10(15)9-4-8(7-14)5-11(16-2)12(9)17-3/h4-5,7,10,13,15H,6H2,1-3H3
InChIKeyQACVHXQYZJBDKI-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.77
Rot. Bonds6

About 3-[1-hydroxy-2-(methylamino)ethyl]-4,5-dimethoxybenzaldehyde

3-[1-hydroxy-2-(methylamino)ethyl]-4,5-dimethoxybenzaldehyde (PubChem CID 117350635) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-[1-hydroxy-2-(methylamino)ethyl]-4,5-dimethoxybenzaldehyde.

Molecular Properties

Compound Name3-[1-hydroxy-2-(methylamino)ethyl]-4,5-dimethoxybenzaldehyde
PubChem CID117350635
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name3-[1-hydroxy-2-(methylamino)ethyl]-4,5-dimethoxybenzaldehyde
SMILESCNCC(O)c1cc(C=O)cc(OC)c1OC
InChIInChI=1S/C12H17NO4/c1-13-6-10(15)9-4-8(7-14)5-11(16-2)12(9)17-3/h4-5,7,10,13,15H,6H2,1-3H3
InChIKeyQACVHXQYZJBDKI-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

5-[1-hydroxy-2-(methylamino)ethyl]-2,3-dimethoxybenzaldehyde
CID 117350636
N-[3-(5-formyl-2,3-dimethoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831222
3-(3-amino-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde
CID 170829175
3-(3-bromo-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde
CID 171861146
ethane;3,4,5-trimethoxybenzaldehyde
CID 143400832
1-[3-(difluoromethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanol
CID 117406783
3,4-dimethoxy-5-[2-(methylamino)ethyl]benzaldehyde
CID 117320008
1-(4,7-dimethoxy-2,3-dihydro-1H-inden-5-yl)-2-(methylamino)ethanol
CID 117381815
1-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(methylamino)ethanol
CID 117417580
3-(3-azido-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde
CID 170827185
benzyl N-[3-(5-formyl-2,3-dimethoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857086
1-(2,5-dimethoxy-4-propan-2-ylphenyl)-2-(methylamino)ethanol
CID 112514039

Frequently Asked Questions

What is the IUPAC name of 3-[1-hydroxy-2-(methylamino)ethyl]-4,5-dimethoxybenzaldehyde?
The IUPAC name of 3-[1-hydroxy-2-(methylamino)ethyl]-4,5-dimethoxybenzaldehyde (CID 117350635) is 3-[1-hydroxy-2-(methylamino)ethyl]-4,5-dimethoxybenzaldehyde.
What is the SMILES notation for 3-[1-hydroxy-2-(methylamino)ethyl]-4,5-dimethoxybenzaldehyde?
The canonical SMILES for 3-[1-hydroxy-2-(methylamino)ethyl]-4,5-dimethoxybenzaldehyde is CNCC(O)c1cc(C=O)cc(OC)c1OC.
What is the InChIKey of 3-[1-hydroxy-2-(methylamino)ethyl]-4,5-dimethoxybenzaldehyde?
The InChIKey is QACVHXQYZJBDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-13-6-10(15)9-4-8(7-14)5-11(16-2)12(9)17-3/h4-5,7,10,13,15H,6H2,1-3H3.
What are the key properties of 3-[1-hydroxy-2-(methylamino)ethyl]-4,5-dimethoxybenzaldehyde?
3-[1-hydroxy-2-(methylamino)ethyl]-4,5-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 3-[1-hydroxy-2-(methylamino)ethyl]-4,5-dimethoxybenzaldehyde is sourced from PubChem (CID 117350635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).