2-bromo-4-[(1,4-dioxan-2-ylmethylamino)methyl]-6-methoxyphenol

C13H18BrNO4 — CID 54893848

IUPAC2-bromo-4-[(1,4-dioxan-2-ylmethylamino)methyl]-6-methoxyphenol
SMILESCOc1cc(CNCC2COCCO2)cc(Br)c1O
InChIInChI=1S/C13H18BrNO4/c1-17-12-5-9(4-11(14)13(12)16)6-15-7-10-8-18-2-3-19-10/h4-5,10,15-16H,2-3,6-8H2,1H3
InChIKeyPWPLJTMLWUFRJE-UHFFFAOYSA-N
MW332.19 g/mol
LogP1.67
Rot. Bonds5

About 2-bromo-4-[(1,4-dioxan-2-ylmethylamino)methyl]-6-methoxyphenol

2-bromo-4-[(1,4-dioxan-2-ylmethylamino)methyl]-6-methoxyphenol (PubChem CID 54893848) has the molecular formula C13H18BrNO4 and a molecular weight of 332.19 g/mol. Its IUPAC name is 2-bromo-4-[(1,4-dioxan-2-ylmethylamino)methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-bromo-4-[(1,4-dioxan-2-ylmethylamino)methyl]-6-methoxyphenol
PubChem CID54893848
Molecular FormulaC13H18BrNO4
Molecular Weight332.19 g/mol
Exact Mass331.04
IUPAC Name2-bromo-4-[(1,4-dioxan-2-ylmethylamino)methyl]-6-methoxyphenol
SMILESCOc1cc(CNCC2COCCO2)cc(Br)c1O
InChIInChI=1S/C13H18BrNO4/c1-17-12-5-9(4-11(14)13(12)16)6-15-7-10-8-18-2-3-19-10/h4-5,10,15-16H,2-3,6-8H2,1H3
InChIKeyPWPLJTMLWUFRJE-UHFFFAOYSA-N
XLogP1.67
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1,4-dioxan-2-ylmethylamino)methyl]-2,6-dimethoxyphenol
CID 60962285
2-bromo-6-methoxy-4-[(oxan-4-ylmethylamino)methyl]phenol
CID 63726270
4-chloro-2-[(1,4-dioxan-2-ylmethylamino)methyl]-6-methoxyphenol
CID 104646147
2-bromo-4-[(1,4-dioxan-2-ylmethylamino)methyl]phenol
CID 60962286
2-bromo-6-methoxy-4-[(oxan-4-ylamino)methyl]phenol
CID 43609733
4-[(1,4-dioxan-2-ylmethylamino)methyl]-2-methoxybenzonitrile
CID 106787175
2-bromo-6-methoxy-4-[[1-(oxolan-3-yl)ethylamino]methyl]phenol
CID 115671294
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 64988445
2-bromo-6-methoxy-4-[[(5-methylfuran-2-yl)methylamino]methyl]phenol
CID 62523498
2-bromo-6-methoxy-4-[[(2-methoxy-2-methylpropyl)amino]methyl]phenol
CID 115671303
N-[(5-bromo-3-pyridinyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 104796776
1-(1,4-dioxan-2-yl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine
CID 113453529

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(1,4-dioxan-2-ylmethylamino)methyl]-6-methoxyphenol?
The IUPAC name of 2-bromo-4-[(1,4-dioxan-2-ylmethylamino)methyl]-6-methoxyphenol (CID 54893848) is 2-bromo-4-[(1,4-dioxan-2-ylmethylamino)methyl]-6-methoxyphenol.
What is the SMILES notation for 2-bromo-4-[(1,4-dioxan-2-ylmethylamino)methyl]-6-methoxyphenol?
The canonical SMILES for 2-bromo-4-[(1,4-dioxan-2-ylmethylamino)methyl]-6-methoxyphenol is COc1cc(CNCC2COCCO2)cc(Br)c1O.
What is the InChIKey of 2-bromo-4-[(1,4-dioxan-2-ylmethylamino)methyl]-6-methoxyphenol?
The InChIKey is PWPLJTMLWUFRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4/c1-17-12-5-9(4-11(14)13(12)16)6-15-7-10-8-18-2-3-19-10/h4-5,10,15-16H,2-3,6-8H2,1H3.
What are the key properties of 2-bromo-4-[(1,4-dioxan-2-ylmethylamino)methyl]-6-methoxyphenol?
2-bromo-4-[(1,4-dioxan-2-ylmethylamino)methyl]-6-methoxyphenol has a molecular weight of 332.19 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(1,4-dioxan-2-ylmethylamino)methyl]-6-methoxyphenol is sourced from PubChem (CID 54893848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).