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

C12H17NO4 — CID 54907352

IUPAC4-[(1,4-dioxan-2-ylmethylamino)methyl]benzene-1,3-diol
SMILESOc1ccc(CNCC2COCCO2)c(O)c1
InChIInChI=1S/C12H17NO4/c14-10-2-1-9(12(15)5-10)6-13-7-11-8-16-3-4-17-11/h1-2,5,11,13-15H,3-4,6-8H2
InChIKeyVXPFEJOTPRBPRC-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.60
Rot. Bonds4

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

4-[(1,4-dioxan-2-ylmethylamino)methyl]benzene-1,3-diol (PubChem CID 54907352) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 4-[(1,4-dioxan-2-ylmethylamino)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(1,4-dioxan-2-ylmethylamino)methyl]benzene-1,3-diol
PubChem CID54907352
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name4-[(1,4-dioxan-2-ylmethylamino)methyl]benzene-1,3-diol
SMILESOc1ccc(CNCC2COCCO2)c(O)c1
InChIInChI=1S/C12H17NO4/c14-10-2-1-9(12(15)5-10)6-13-7-11-8-16-3-4-17-11/h1-2,5,11,13-15H,3-4,6-8H2
InChIKeyVXPFEJOTPRBPRC-UHFFFAOYSA-N
XLogP0.60
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(4-methylmorpholin-2-yl)methylamino]methyl]benzene-1,3-diol
CID 78943189
N-[(5-chloro-2-fluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 115761843
2-bromo-4-[(1,4-dioxan-2-ylmethylamino)methyl]phenol
CID 60962286
N-[(2,3-difluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 61024974
1-[(1,4-dioxan-2-ylmethylamino)methyl]naphthalen-2-ol
CID 61023804
4-[[(2,4-dihydroxyphenyl)methylamino]methyl]benzene-1,3-diol
CID 154092442
N-[(3,4-dichlorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 54893724
4-chloro-2-[(1,4-dioxan-2-ylmethylamino)methyl]-6-methoxyphenol
CID 104646147
1-(1,4-dioxan-2-yl)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]methanamine
CID 55080860
1-(1,4-dioxan-2-yl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine
CID 64988444
1-(1,4-dioxan-2-yl)-N-[(4-iodophenyl)methyl]methanamine
CID 65477569
4-[[2-[(2,4-dihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,3-diol
CID 138502169

Frequently Asked Questions

What is the IUPAC name of 4-[(1,4-dioxan-2-ylmethylamino)methyl]benzene-1,3-diol?
The IUPAC name of 4-[(1,4-dioxan-2-ylmethylamino)methyl]benzene-1,3-diol (CID 54907352) is 4-[(1,4-dioxan-2-ylmethylamino)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(1,4-dioxan-2-ylmethylamino)methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(1,4-dioxan-2-ylmethylamino)methyl]benzene-1,3-diol is Oc1ccc(CNCC2COCCO2)c(O)c1.
What is the InChIKey of 4-[(1,4-dioxan-2-ylmethylamino)methyl]benzene-1,3-diol?
The InChIKey is VXPFEJOTPRBPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c14-10-2-1-9(12(15)5-10)6-13-7-11-8-16-3-4-17-11/h1-2,5,11,13-15H,3-4,6-8H2.
What are the key properties of 4-[(1,4-dioxan-2-ylmethylamino)methyl]benzene-1,3-diol?
4-[(1,4-dioxan-2-ylmethylamino)methyl]benzene-1,3-diol has a molecular weight of 239.27 g/mol, XLogP of 0.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,4-dioxan-2-ylmethylamino)methyl]benzene-1,3-diol is sourced from PubChem (CID 54907352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).