3-[(3,5-dibromo-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol

C13H19Br2NO2 — CID 113240691

IUPAC3-[(3,5-dibromo-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol
SMILESCOc1c(Br)cc(CNC(C)C(C)CO)cc1Br
InChIInChI=1S/C13H19Br2NO2/c1-8(7-17)9(2)16-6-10-4-11(14)13(18-3)12(15)5-10/h4-5,8-9,16-17H,6-7H2,1-3H3
InChIKeyRLQWSVBGVKTHJF-UHFFFAOYSA-N
MW381.11 g/mol
LogP3.33
Rot. Bonds6

About 3-[(3,5-dibromo-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol

3-[(3,5-dibromo-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol (PubChem CID 113240691) has the molecular formula C13H19Br2NO2 and a molecular weight of 381.11 g/mol. Its IUPAC name is 3-[(3,5-dibromo-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol.

Molecular Properties

Compound Name3-[(3,5-dibromo-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol
PubChem CID113240691
Molecular FormulaC13H19Br2NO2
Molecular Weight381.11 g/mol
Exact Mass378.98
IUPAC Name3-[(3,5-dibromo-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol
SMILESCOc1c(Br)cc(CNC(C)C(C)CO)cc1Br
InChIInChI=1S/C13H19Br2NO2/c1-8(7-17)9(2)16-6-10-4-11(14)13(18-3)12(15)5-10/h4-5,8-9,16-17H,6-7H2,1-3H3
InChIKeyRLQWSVBGVKTHJF-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-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 111448708
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 115644565
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methylpentan-2-amine
CID 61463534
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-methylpentan-3-amine
CID 63454431
3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 111448535
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2,3-dimethylbutan-1-amine
CID 64569070
(2S)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol
CID 40726282
2-methyl-3-[(3,4,5-trifluorophenyl)methylamino]butan-1-ol
CID 111448482
1,1-dicyclopropyl-N-[(3,5-dibromo-4-methoxyphenyl)methyl]methanamine
CID 43768522
2-methyl-3-[(2,4,5-trimethoxyphenyl)methylamino]butan-1-ol
CID 115644564
(1R)-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81351806
3-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 111448490

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dibromo-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol?
The IUPAC name of 3-[(3,5-dibromo-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol (CID 113240691) is 3-[(3,5-dibromo-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol.
What is the SMILES notation for 3-[(3,5-dibromo-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol?
The canonical SMILES for 3-[(3,5-dibromo-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol is COc1c(Br)cc(CNC(C)C(C)CO)cc1Br.
What is the InChIKey of 3-[(3,5-dibromo-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol?
The InChIKey is RLQWSVBGVKTHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br2NO2/c1-8(7-17)9(2)16-6-10-4-11(14)13(18-3)12(15)5-10/h4-5,8-9,16-17H,6-7H2,1-3H3.
What are the key properties of 3-[(3,5-dibromo-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol?
3-[(3,5-dibromo-4-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-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol is sourced from PubChem (CID 113240691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).