3-(3-amino-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde

C12H17NO5 — CID 170829175

IUPAC3-(3-amino-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde
SMILESCOc1cc(C=O)cc(C(O)C(O)CN)c1OC
InChIInChI=1S/C12H17NO5/c1-17-10-4-7(6-14)3-8(12(10)18-2)11(16)9(15)5-13/h3-4,6,9,11,15-16H,5,13H2,1-2H3
InChIKeyGVVUAHWGXKMYAE-UHFFFAOYSA-N
MW255.27 g/mol
LogP-0.13
Rot. Bonds6

About 3-(3-amino-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde

3-(3-amino-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde (PubChem CID 170829175) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 3-(3-amino-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde.

Molecular Properties

Compound Name3-(3-amino-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde
PubChem CID170829175
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name3-(3-amino-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde
SMILESCOc1cc(C=O)cc(C(O)C(O)CN)c1OC
InChIInChI=1S/C12H17NO5/c1-17-10-4-7(6-14)3-8(12(10)18-2)11(16)9(15)5-13/h3-4,6,9,11,15-16H,5,13H2,1-2H3
InChIKeyGVVUAHWGXKMYAE-UHFFFAOYSA-N
XLogP-0.13
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde
CID 171861146
N-[3-(5-formyl-2,3-dimethoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831222
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
3-[1-hydroxy-2-(methylamino)ethyl]-4,5-dimethoxybenzaldehyde
CID 117350635
ethane;3,4,5-trimethoxybenzaldehyde
CID 143400832
3-(3-amino-1,2-dihydroxypropyl)-4-fluorobenzaldehyde
CID 170827947
3-ethyl-4,5-dimethoxybenzaldehyde
CID 88965998
3-amino-1-(3-iodo-4,5-dimethoxyphenyl)propane-1,2-diol
CID 170829256
5-(3-amino-1,2-dihydroxypropyl)-2-hydroxy-3-methoxybenzaldehyde
CID 170828630
3-(4-formyl-2,6-dimethoxyphenyl)-2,3-dihydroxypropanamide
CID 171869052
3-amino-1-(2-methoxy-4-methylphenyl)propane-1,2-diol
CID 170827970

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde?
The IUPAC name of 3-(3-amino-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde (CID 170829175) is 3-(3-amino-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde.
What is the SMILES notation for 3-(3-amino-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde?
The canonical SMILES for 3-(3-amino-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde is COc1cc(C=O)cc(C(O)C(O)CN)c1OC.
What is the InChIKey of 3-(3-amino-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde?
The InChIKey is GVVUAHWGXKMYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-17-10-4-7(6-14)3-8(12(10)18-2)11(16)9(15)5-13/h3-4,6,9,11,15-16H,5,13H2,1-2H3.
What are the key properties of 3-(3-amino-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde?
3-(3-amino-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde has a molecular weight of 255.27 g/mol, XLogP of -0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde is sourced from PubChem (CID 170829175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).