2-[1,2-dihydroxy-3-(methylamino)propyl]-5-methoxybenzaldehyde

C12H17NO4 — CID 171858227

IUPAC2-[1,2-dihydroxy-3-(methylamino)propyl]-5-methoxybenzaldehyde
SMILESCNCC(O)C(O)c1ccc(OC)cc1C=O
InChIInChI=1S/C12H17NO4/c1-13-6-11(15)12(16)10-4-3-9(17-2)5-8(10)7-14/h3-5,7,11-13,15-16H,6H2,1-2H3
InChIKeyGJFSWAXUAYDEBS-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.12
Rot. Bonds6

About 2-[1,2-dihydroxy-3-(methylamino)propyl]-5-methoxybenzaldehyde

2-[1,2-dihydroxy-3-(methylamino)propyl]-5-methoxybenzaldehyde (PubChem CID 171858227) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-[1,2-dihydroxy-3-(methylamino)propyl]-5-methoxybenzaldehyde.

Molecular Properties

Compound Name2-[1,2-dihydroxy-3-(methylamino)propyl]-5-methoxybenzaldehyde
PubChem CID171858227
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-[1,2-dihydroxy-3-(methylamino)propyl]-5-methoxybenzaldehyde
SMILESCNCC(O)C(O)c1ccc(OC)cc1C=O
InChIInChI=1S/C12H17NO4/c1-13-6-11(15)12(16)10-4-3-9(17-2)5-8(10)7-14/h3-5,7,11-13,15-16H,6H2,1-2H3
InChIKeyGJFSWAXUAYDEBS-UHFFFAOYSA-N
XLogP0.12
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[1,2-dihydroxy-3-(methylamino)propyl]-5-methoxybenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitrobenzaldehyde
CID 171858658
3-(2-formyl-4-methoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870516
2-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzaldehyde
CID 170820165
1-(6-methoxynaphthalen-2-yl)-3-(methylamino)propane-1,2-diol
CID 171858748
2-[1,2-dihydroxy-4-(methylamino)butyl]-5-methylbenzaldehyde
CID 171890145
4-(2-formyl-5-methoxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877964
4-amino-4-(2-formyl-4-methoxyphenyl)butanoic acid
CID 117346444
4-[1,2-dihydroxy-3-(methylamino)propyl]-2-(trifluoromethyl)benzaldehyde
CID 171858811
4-[1,2-dihydroxy-3-(methylamino)propyl]-1H-indole-3-carbaldehyde
CID 171858734
2-(3-amino-1,2-dihydroxypropyl)-5-methoxybenzohydrazide
CID 170828917
4-methoxy-2-[4-(methylamino)but-1-enyl]benzaldehyde
CID 170496009
N-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831287

Frequently Asked Questions

What is the IUPAC name of 2-[1,2-dihydroxy-3-(methylamino)propyl]-5-methoxybenzaldehyde?
The IUPAC name of 2-[1,2-dihydroxy-3-(methylamino)propyl]-5-methoxybenzaldehyde (CID 171858227) is 2-[1,2-dihydroxy-3-(methylamino)propyl]-5-methoxybenzaldehyde.
What is the SMILES notation for 2-[1,2-dihydroxy-3-(methylamino)propyl]-5-methoxybenzaldehyde?
The canonical SMILES for 2-[1,2-dihydroxy-3-(methylamino)propyl]-5-methoxybenzaldehyde is CNCC(O)C(O)c1ccc(OC)cc1C=O.
What is the InChIKey of 2-[1,2-dihydroxy-3-(methylamino)propyl]-5-methoxybenzaldehyde?
The InChIKey is GJFSWAXUAYDEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-13-6-11(15)12(16)10-4-3-9(17-2)5-8(10)7-14/h3-5,7,11-13,15-16H,6H2,1-2H3.
What are the key properties of 2-[1,2-dihydroxy-3-(methylamino)propyl]-5-methoxybenzaldehyde?
2-[1,2-dihydroxy-3-(methylamino)propyl]-5-methoxybenzaldehyde has a molecular weight of 239.27 g/mol, XLogP of 0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2-dihydroxy-3-(methylamino)propyl]-5-methoxybenzaldehyde is sourced from PubChem (CID 171858227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).