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

C13H19Br2NO2 — CID 115644565

IUPAC3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-methylbutan-1-ol
SMILESCOc1c(Br)cc(Br)cc1CNC(C)C(C)CO
InChIInChI=1S/C13H19Br2NO2/c1-8(7-17)9(2)16-6-10-4-11(14)5-12(15)13(10)18-3/h4-5,8-9,16-17H,6-7H2,1-3H3
InChIKeyNVKAHMBBUDBCAR-UHFFFAOYSA-N
MW381.11 g/mol
LogP3.33
Rot. Bonds6

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

3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-methylbutan-1-ol (PubChem CID 115644565) 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]-2-methylbutan-1-ol.

Molecular Properties

Compound Name3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-methylbutan-1-ol
PubChem CID115644565
Molecular FormulaC13H19Br2NO2
Molecular Weight381.11 g/mol
Exact Mass378.98
IUPAC Name3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-methylbutan-1-ol
SMILESCOc1c(Br)cc(Br)cc1CNC(C)C(C)CO
InChIInChI=1S/C13H19Br2NO2/c1-8(7-17)9(2)16-6-10-4-11(14)5-12(15)13(10)18-3/h4-5,8-9,16-17H,6-7H2,1-3H3
InChIKeyNVKAHMBBUDBCAR-UHFFFAOYSA-N
XLogP3.33
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 ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3,5-dibromo-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 113240691
4-[(3,5-dibromo-2-methoxyphenyl)methylamino]pentan-2-ol
CID 113376063
(2R)-2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-phenylethanol
CID 103766342
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]propane-1,2-diol
CID 66176532
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 106349099
N-[(3,5-dibromo-2-methoxyphenyl)methyl]pent-4-yn-2-amine
CID 113244948
2-[(3,5-dibromo-2-methoxyphenyl)methylamino]ethanol;hydrochloride
CID 17290053
2-methyl-3-[(2,4,5-trimethoxyphenyl)methylamino]butan-1-ol
CID 115644564
(1S)-1-cyclopentyl-N-[(3,5-dibromo-2-methoxyphenyl)methyl]ethanamine
CID 81386867
N-[(3,5-dibromo-2-methoxyphenyl)methyl]hex-1-yn-3-amine
CID 106226740
2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-N,N-diethylpropanamide
CID 43789767
2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107850641

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-methylbutan-1-ol?
The IUPAC name of 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-methylbutan-1-ol (CID 115644565) is 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-methylbutan-1-ol.
What is the SMILES notation for 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-methylbutan-1-ol?
The canonical SMILES for 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-methylbutan-1-ol is COc1c(Br)cc(Br)cc1CNC(C)C(C)CO.
What is the InChIKey of 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-methylbutan-1-ol?
The InChIKey is NVKAHMBBUDBCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br2NO2/c1-8(7-17)9(2)16-6-10-4-11(14)5-12(15)13(10)18-3/h4-5,8-9,16-17H,6-7H2,1-3H3.
What are the key properties of 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-methylbutan-1-ol?
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-methylbutan-1-ol has a molecular weight of 381.11 g/mol, XLogP of 3.33, 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]-2-methylbutan-1-ol is sourced from PubChem (CID 115644565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).