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

C13H18ClNO4 — CID 104646147

IUPAC4-chloro-2-[(1,4-dioxan-2-ylmethylamino)methyl]-6-methoxyphenol
SMILESCOc1cc(Cl)cc(CNCC2COCCO2)c1O
InChIInChI=1S/C13H18ClNO4/c1-17-12-5-10(14)4-9(13(12)16)6-15-7-11-8-18-2-3-19-11/h4-5,11,15-16H,2-3,6-8H2,1H3
InChIKeyUMWGRNFBFOYFNA-UHFFFAOYSA-N
MW287.74 g/mol
LogP1.56
Rot. Bonds5

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

4-chloro-2-[(1,4-dioxan-2-ylmethylamino)methyl]-6-methoxyphenol (PubChem CID 104646147) has the molecular formula C13H18ClNO4 and a molecular weight of 287.74 g/mol. Its IUPAC name is 4-chloro-2-[(1,4-dioxan-2-ylmethylamino)methyl]-6-methoxyphenol.

Molecular Properties

Compound Name4-chloro-2-[(1,4-dioxan-2-ylmethylamino)methyl]-6-methoxyphenol
PubChem CID104646147
Molecular FormulaC13H18ClNO4
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Name4-chloro-2-[(1,4-dioxan-2-ylmethylamino)methyl]-6-methoxyphenol
SMILESCOc1cc(Cl)cc(CNCC2COCCO2)c1O
InChIInChI=1S/C13H18ClNO4/c1-17-12-5-10(14)4-9(13(12)16)6-15-7-11-8-18-2-3-19-11/h4-5,11,15-16H,2-3,6-8H2,1H3
InChIKeyUMWGRNFBFOYFNA-UHFFFAOYSA-N
XLogP1.56
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(1,4-dioxan-2-ylmethylamino)methyl]-2,6-dimethoxyphenol
CID 60962285
2-bromo-4-[(1,4-dioxan-2-ylmethylamino)methyl]-6-methoxyphenol
CID 54893848
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 64988445
N-[(5-chloro-2-fluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 115761843
1-(1,4-dioxan-2-yl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine
CID 113453529
N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51988305
4-[[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]methyl]oxan-4-ol
CID 104646264
4-chloro-2-methoxy-6-[[1-(oxolan-3-yl)ethylamino]methyl]phenol
CID 104646424
4-[(1,4-dioxan-2-ylmethylamino)methyl]benzene-1,3-diol
CID 54907352
4-chloro-2-methoxy-6-[[(5-methylfuran-2-yl)methylamino]methyl]phenol
CID 104663860
4-chloro-2-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]-6-methoxyphenol
CID 104645968
4-chloro-2-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]-6-methoxyphenol
CID 105414681

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(1,4-dioxan-2-ylmethylamino)methyl]-6-methoxyphenol?
The IUPAC name of 4-chloro-2-[(1,4-dioxan-2-ylmethylamino)methyl]-6-methoxyphenol (CID 104646147) is 4-chloro-2-[(1,4-dioxan-2-ylmethylamino)methyl]-6-methoxyphenol.
What is the SMILES notation for 4-chloro-2-[(1,4-dioxan-2-ylmethylamino)methyl]-6-methoxyphenol?
The canonical SMILES for 4-chloro-2-[(1,4-dioxan-2-ylmethylamino)methyl]-6-methoxyphenol is COc1cc(Cl)cc(CNCC2COCCO2)c1O.
What is the InChIKey of 4-chloro-2-[(1,4-dioxan-2-ylmethylamino)methyl]-6-methoxyphenol?
The InChIKey is UMWGRNFBFOYFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4/c1-17-12-5-10(14)4-9(13(12)16)6-15-7-11-8-18-2-3-19-11/h4-5,11,15-16H,2-3,6-8H2,1H3.
What are the key properties of 4-chloro-2-[(1,4-dioxan-2-ylmethylamino)methyl]-6-methoxyphenol?
4-chloro-2-[(1,4-dioxan-2-ylmethylamino)methyl]-6-methoxyphenol has a molecular weight of 287.74 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(1,4-dioxan-2-ylmethylamino)methyl]-6-methoxyphenol is sourced from PubChem (CID 104646147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).