4-[[(3,5-dibromo-4-methoxyphenyl)methylamino]methyl]oxan-4-ol

C14H19Br2NO3 — CID 78928832

IUPAC4-[[(3,5-dibromo-4-methoxyphenyl)methylamino]methyl]oxan-4-ol
SMILESCOc1c(Br)cc(CNCC2(O)CCOCC2)cc1Br
InChIInChI=1S/C14H19Br2NO3/c1-19-13-11(15)6-10(7-12(13)16)8-17-9-14(18)2-4-20-5-3-14/h6-7,17-18H,2-5,8-9H2,1H3
InChIKeyOKZMDAJEEQFYEQ-UHFFFAOYSA-N
MW409.12 g/mol
LogP2.85
Rot. Bonds5

About 4-[[(3,5-dibromo-4-methoxyphenyl)methylamino]methyl]oxan-4-ol

4-[[(3,5-dibromo-4-methoxyphenyl)methylamino]methyl]oxan-4-ol (PubChem CID 78928832) has the molecular formula C14H19Br2NO3 and a molecular weight of 409.12 g/mol. Its IUPAC name is 4-[[(3,5-dibromo-4-methoxyphenyl)methylamino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[(3,5-dibromo-4-methoxyphenyl)methylamino]methyl]oxan-4-ol
PubChem CID78928832
Molecular FormulaC14H19Br2NO3
Molecular Weight409.12 g/mol
Exact Mass406.97
IUPAC Name4-[[(3,5-dibromo-4-methoxyphenyl)methylamino]methyl]oxan-4-ol
SMILESCOc1c(Br)cc(CNCC2(O)CCOCC2)cc1Br
InChIInChI=1S/C14H19Br2NO3/c1-19-13-11(15)6-10(7-12(13)16)8-17-9-14(18)2-4-20-5-3-14/h6-7,17-18H,2-5,8-9H2,1H3
InChIKeyOKZMDAJEEQFYEQ-UHFFFAOYSA-N
XLogP2.85
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.12
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[(3,5-dibromo-4-methoxyphenyl)methylamino]methyl]oxan-4-ol with MolForge

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Related Compounds

4-[[[4-(methoxymethyl)phenyl]methylamino]methyl]oxan-4-ol
CID 79032435
4-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]oxan-4-ol
CID 78928791
N-[(3,5-dibromo-4-methoxyphenyl)methyl]morpholin-4-amine
CID 83010027
4-[[(3,5-difluoro-4-hydroxyphenyl)methylamino]methyl]oxan-4-ol
CID 79832590
4-[[(3-methylphenyl)methylamino]methyl]oxan-4-ol
CID 78928927
2,6-dibromo-4-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]phenol
CID 107740849
4-[[(4-bromothiophen-2-yl)methylamino]methyl]oxan-4-ol
CID 78928753
4-[[(3-butoxy-4-methoxyphenyl)methylamino]methyl]oxan-4-ol
CID 119114989
1-(3-bromo-4,5-dimethoxyphenyl)-N-[(1-methylcyclobutyl)methyl]methanamine
CID 103735823
3-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]oxolan-3-ol
CID 103848371
4-[(pyridin-4-ylmethylamino)methyl]oxan-4-ol
CID 78928948
1-cyclobutyl-N-[(3,5-dibromo-4-methoxyphenyl)methyl]methanamine
CID 43775196

Frequently Asked Questions

What is the IUPAC name of 4-[[(3,5-dibromo-4-methoxyphenyl)methylamino]methyl]oxan-4-ol?
The IUPAC name of 4-[[(3,5-dibromo-4-methoxyphenyl)methylamino]methyl]oxan-4-ol (CID 78928832) is 4-[[(3,5-dibromo-4-methoxyphenyl)methylamino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[(3,5-dibromo-4-methoxyphenyl)methylamino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[(3,5-dibromo-4-methoxyphenyl)methylamino]methyl]oxan-4-ol is COc1c(Br)cc(CNCC2(O)CCOCC2)cc1Br.
What is the InChIKey of 4-[[(3,5-dibromo-4-methoxyphenyl)methylamino]methyl]oxan-4-ol?
The InChIKey is OKZMDAJEEQFYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br2NO3/c1-19-13-11(15)6-10(7-12(13)16)8-17-9-14(18)2-4-20-5-3-14/h6-7,17-18H,2-5,8-9H2,1H3.
What are the key properties of 4-[[(3,5-dibromo-4-methoxyphenyl)methylamino]methyl]oxan-4-ol?
4-[[(3,5-dibromo-4-methoxyphenyl)methylamino]methyl]oxan-4-ol has a molecular weight of 409.12 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3,5-dibromo-4-methoxyphenyl)methylamino]methyl]oxan-4-ol is sourced from PubChem (CID 78928832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).