4-[(2,3-dihydroxypropylamino)methyl]benzene-1,3-diol

C10H15NO4 — CID 66176106

IUPAC4-[(2,3-dihydroxypropylamino)methyl]benzene-1,3-diol
SMILESOCC(O)CNCc1ccc(O)cc1O
InChIInChI=1S/C10H15NO4/c12-6-9(14)5-11-4-7-1-2-8(13)3-10(7)15/h1-3,9,11-15H,4-6H2
InChIKeyVVRWQINGNFAGCO-UHFFFAOYSA-N
MW213.23 g/mol
LogP-0.46
Rot. Bonds5

About 4-[(2,3-dihydroxypropylamino)methyl]benzene-1,3-diol

4-[(2,3-dihydroxypropylamino)methyl]benzene-1,3-diol (PubChem CID 66176106) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 4-[(2,3-dihydroxypropylamino)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(2,3-dihydroxypropylamino)methyl]benzene-1,3-diol
PubChem CID66176106
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name4-[(2,3-dihydroxypropylamino)methyl]benzene-1,3-diol
SMILESOCC(O)CNCc1ccc(O)cc1O
InChIInChI=1S/C10H15NO4/c12-6-9(14)5-11-4-7-1-2-8(13)3-10(7)15/h1-3,9,11-15H,4-6H2
InChIKeyVVRWQINGNFAGCO-UHFFFAOYSA-N
XLogP-0.46
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 5-0.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-[[(2-hydroxy-4-methylpentyl)amino]methyl]benzene-1,3-diol
CID 113232260
4-[[(2,4-dihydroxyphenyl)methylamino]methyl]benzene-1,3-diol
CID 154092442
3-[(2,4-difluorophenyl)methylamino]propane-1,2-diol
CID 66174825
4-[[2-[(2,4-dihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,3-diol
CID 138502169
3-[(2-fluorophenyl)methylamino]propane-1,2-diol
CID 56986233
4-[(2-methoxypropylamino)methyl]benzene-1,3-diol
CID 102696377
4-[(3-hydroxypentylamino)methyl]benzene-1,3-diol
CID 115703170
3-[(2-chlorophenyl)methylamino]propane-1,2-diol
CID 57229220
4-[(hydroxyamino)methyl]benzene-1,3-diol
CID 10261303
4-[(4-hydroxypentylamino)methyl]benzene-1,3-diol
CID 107267932
4-[[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]methyl]benzene-1,3-diol
CID 10687095
2-[[(2-hydroxy-3-phenylpropyl)amino]methyl]-5-methoxyphenol
CID 111104741

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dihydroxypropylamino)methyl]benzene-1,3-diol?
The IUPAC name of 4-[(2,3-dihydroxypropylamino)methyl]benzene-1,3-diol (CID 66176106) is 4-[(2,3-dihydroxypropylamino)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(2,3-dihydroxypropylamino)methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(2,3-dihydroxypropylamino)methyl]benzene-1,3-diol is OCC(O)CNCc1ccc(O)cc1O.
What is the InChIKey of 4-[(2,3-dihydroxypropylamino)methyl]benzene-1,3-diol?
The InChIKey is VVRWQINGNFAGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c12-6-9(14)5-11-4-7-1-2-8(13)3-10(7)15/h1-3,9,11-15H,4-6H2.
What are the key properties of 4-[(2,3-dihydroxypropylamino)methyl]benzene-1,3-diol?
4-[(2,3-dihydroxypropylamino)methyl]benzene-1,3-diol has a molecular weight of 213.23 g/mol, XLogP of -0.46, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dihydroxypropylamino)methyl]benzene-1,3-diol is sourced from PubChem (CID 66176106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).