4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzene-1,3-diol

C12H17NO4 — CID 113337838

IUPAC4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzene-1,3-diol
SMILESOc1ccc(CNCC2(O)CCOC2)c(O)c1
InChIInChI=1S/C12H17NO4/c14-10-2-1-9(11(15)5-10)6-13-7-12(16)3-4-17-8-12/h1-2,5,13-16H,3-4,6-8H2
InChIKeyYXICITBKPKTMDS-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.34
Rot. Bonds4

About 4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzene-1,3-diol

4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzene-1,3-diol (PubChem CID 113337838) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzene-1,3-diol
PubChem CID113337838
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzene-1,3-diol
SMILESOc1ccc(CNCC2(O)CCOC2)c(O)c1
InChIInChI=1S/C12H17NO4/c14-10-2-1-9(11(15)5-10)6-13-7-12(16)3-4-17-8-12/h1-2,5,13-16H,3-4,6-8H2
InChIKeyYXICITBKPKTMDS-UHFFFAOYSA-N
XLogP0.34
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.34
H-Bond Donors ≤ 54
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-hydroxyphenyl)methylamino]methyl]oxan-4-ol
CID 78929051
3-[[(4-fluoro-2-methylphenyl)methylamino]methyl]oxolan-3-ol
CID 113337855
4-[[(4-chloro-2-fluorophenyl)methylamino]methyl]oxan-4-ol
CID 114842509
3-[[(2-chloro-4-methylphenyl)methylamino]methyl]oxolan-3-ol
CID 106100587
4-[[(1-methylcyclopropyl)methylamino]methyl]benzene-1,3-diol
CID 103724419
3-[[(2-bromo-3-fluorophenyl)methylamino]methyl]oxolan-3-ol
CID 114143452
3-[[(3,5-difluorophenyl)methylamino]methyl]oxolan-3-ol
CID 113338500
3-fluoro-N'-hydroxy-4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzenecarboximidamide
CID 106101839
3-[[[2-(difluoromethoxy)phenyl]methylamino]methyl]oxolan-3-ol
CID 103848379
3-[[(2,3,4-trimethoxyphenyl)methylamino]methyl]oxolan-3-ol
CID 103848244
4-[[(2,4-dihydroxyphenyl)methylamino]methyl]benzene-1,3-diol
CID 154092442
4-[[(2,5-difluorophenyl)methylamino]methyl]oxan-4-ol
CID 78928993

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzene-1,3-diol?
The IUPAC name of 4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzene-1,3-diol (CID 113337838) is 4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzene-1,3-diol is Oc1ccc(CNCC2(O)CCOC2)c(O)c1.
What is the InChIKey of 4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzene-1,3-diol?
The InChIKey is YXICITBKPKTMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c14-10-2-1-9(11(15)5-10)6-13-7-12(16)3-4-17-8-12/h1-2,5,13-16H,3-4,6-8H2.
What are the key properties of 4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzene-1,3-diol?
4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzene-1,3-diol has a molecular weight of 239.27 g/mol, XLogP of 0.34, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzene-1,3-diol is sourced from PubChem (CID 113337838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).