5-(3-amino-1,2-dihydroxypropyl)-2-hydroxy-3-methoxybenzaldehyde

C11H15NO5 — CID 170828630

IUPAC5-(3-amino-1,2-dihydroxypropyl)-2-hydroxy-3-methoxybenzaldehyde
SMILESCOc1cc(C(O)C(O)CN)cc(C=O)c1O
InChIInChI=1S/C11H15NO5/c1-17-9-3-6(10(15)8(14)4-12)2-7(5-13)11(9)16/h2-3,5,8,10,14-16H,4,12H2,1H3
InChIKeyGAGCGMPUVQGVEK-UHFFFAOYSA-N
MW241.24 g/mol
LogP-0.43
Rot. Bonds5

About 5-(3-amino-1,2-dihydroxypropyl)-2-hydroxy-3-methoxybenzaldehyde

5-(3-amino-1,2-dihydroxypropyl)-2-hydroxy-3-methoxybenzaldehyde (PubChem CID 170828630) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is 5-(3-amino-1,2-dihydroxypropyl)-2-hydroxy-3-methoxybenzaldehyde.

Molecular Properties

Compound Name5-(3-amino-1,2-dihydroxypropyl)-2-hydroxy-3-methoxybenzaldehyde
PubChem CID170828630
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Name5-(3-amino-1,2-dihydroxypropyl)-2-hydroxy-3-methoxybenzaldehyde
SMILESCOc1cc(C(O)C(O)CN)cc(C=O)c1O
InChIInChI=1S/C11H15NO5/c1-17-9-3-6(10(15)8(14)4-12)2-7(5-13)11(9)16/h2-3,5,8,10,14-16H,4,12H2,1H3
InChIKeyGAGCGMPUVQGVEK-UHFFFAOYSA-N
XLogP-0.43
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870839
5-amino-2-hydroxy-3-methoxybenzaldehyde
CID 155701195
3-amino-1-(3-iodo-4,5-dimethoxyphenyl)propane-1,2-diol
CID 170829256
5-[2-(3-formyl-4-hydroxy-5-methoxyphenyl)ethyl]-2-hydroxy-3-methoxybenzaldehyde
CID 87078799
3-amino-1-(3-methoxy-4-methylphenyl)propane-1,2-diol
CID 170827972
2-hydroxy-3,5-dimethoxybenzaldehyde
CID 7172046
1-aminopropan-2-ol;2-hydroxy-3-methoxybenzaldehyde
CID 19867153
2-hydroxy-3-methoxy-5-(2-oxoethyl)benzaldehyde
CID 89289969
1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859193
5-(3-chloro-1,2-dihydroxypropyl)-3-methoxybenzene-1,2-diol
CID 171863361
3-(3-amino-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde
CID 170829175
2-hydroxy-3-methoxy-5-propylbenzaldehyde
CID 14315769

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-1,2-dihydroxypropyl)-2-hydroxy-3-methoxybenzaldehyde?
The IUPAC name of 5-(3-amino-1,2-dihydroxypropyl)-2-hydroxy-3-methoxybenzaldehyde (CID 170828630) is 5-(3-amino-1,2-dihydroxypropyl)-2-hydroxy-3-methoxybenzaldehyde.
What is the SMILES notation for 5-(3-amino-1,2-dihydroxypropyl)-2-hydroxy-3-methoxybenzaldehyde?
The canonical SMILES for 5-(3-amino-1,2-dihydroxypropyl)-2-hydroxy-3-methoxybenzaldehyde is COc1cc(C(O)C(O)CN)cc(C=O)c1O.
What is the InChIKey of 5-(3-amino-1,2-dihydroxypropyl)-2-hydroxy-3-methoxybenzaldehyde?
The InChIKey is GAGCGMPUVQGVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5/c1-17-9-3-6(10(15)8(14)4-12)2-7(5-13)11(9)16/h2-3,5,8,10,14-16H,4,12H2,1H3.
What are the key properties of 5-(3-amino-1,2-dihydroxypropyl)-2-hydroxy-3-methoxybenzaldehyde?
5-(3-amino-1,2-dihydroxypropyl)-2-hydroxy-3-methoxybenzaldehyde has a molecular weight of 241.24 g/mol, XLogP of -0.43, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-1,2-dihydroxypropyl)-2-hydroxy-3-methoxybenzaldehyde is sourced from PubChem (CID 170828630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).