3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-3-methylbutan-1-ol

C13H19Br2NO2 — CID 115655918

IUPAC3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-3-methylbutan-1-ol
SMILESCOc1c(Br)cc(Br)cc1CNC(C)(C)CCO
InChIInChI=1S/C13H19Br2NO2/c1-13(2,4-5-17)16-8-9-6-10(14)7-11(15)12(9)18-3/h6-7,16-17H,4-5,8H2,1-3H3
InChIKeyITGYTSUPZBYSDN-UHFFFAOYSA-N
MW381.11 g/mol
LogP3.47
Rot. Bonds6

About 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-3-methylbutan-1-ol

3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-3-methylbutan-1-ol (PubChem CID 115655918) has the molecular formula C13H19Br2NO2 and a molecular weight of 381.11 g/mol. Its IUPAC name is 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-3-methylbutan-1-ol
PubChem CID115655918
Molecular FormulaC13H19Br2NO2
Molecular Weight381.11 g/mol
Exact Mass378.98
IUPAC Name3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-3-methylbutan-1-ol
SMILESCOc1c(Br)cc(Br)cc1CNC(C)(C)CCO
InChIInChI=1S/C13H19Br2NO2/c1-13(2,4-5-17)16-8-9-6-10(14)7-11(15)12(9)18-3/h6-7,16-17H,4-5,8H2,1-3H3
InChIKeyITGYTSUPZBYSDN-UHFFFAOYSA-N
XLogP3.47
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.11
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 4715898
2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107850641
2-[(3,5-dibromo-2-methoxyphenyl)methylamino]ethanol;hydrochloride
CID 17290053
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 106349099
2,4,6-tribromo-N-[(3,5-dibromo-2-methoxyphenyl)methyl]aniline
CID 63425377
3-[(4-methoxy-2,3,5-trimethylphenyl)methylamino]-3-methylbutan-1-ol
CID 115134064
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride
CID 17331469
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]propane-1,2-diol
CID 66176532
[4-[[(3,5-dibromo-2-methoxyphenyl)methylamino]methyl]phenyl]methanol
CID 107230240
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 115644565
3-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 111469026
2-[(5-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-2-methylpropan-1-ol
CID 17157134

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-3-methylbutan-1-ol?
The IUPAC name of 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-3-methylbutan-1-ol (CID 115655918) is 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-3-methylbutan-1-ol.
What is the SMILES notation for 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-3-methylbutan-1-ol?
The canonical SMILES for 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-3-methylbutan-1-ol is COc1c(Br)cc(Br)cc1CNC(C)(C)CCO.
What is the InChIKey of 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-3-methylbutan-1-ol?
The InChIKey is ITGYTSUPZBYSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br2NO2/c1-13(2,4-5-17)16-8-9-6-10(14)7-11(15)12(9)18-3/h6-7,16-17H,4-5,8H2,1-3H3.
What are the key properties of 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-3-methylbutan-1-ol?
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-3-methylbutan-1-ol has a molecular weight of 381.11 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 115655918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).