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

C15H23Br2NO2 — CID 106349099

IUPAC3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol
SMILESCOc1c(Br)cc(Br)cc1CNC(CCO)C(C)(C)C
InChIInChI=1S/C15H23Br2NO2/c1-15(2,3)13(5-6-19)18-9-10-7-11(16)8-12(17)14(10)20-4/h7-8,13,18-19H,5-6,9H2,1-4H3
InChIKeyNDLMYSVRNUQPLF-UHFFFAOYSA-N
MW409.16 g/mol
LogP4.11
Rot. Bonds6

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

3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol (PubChem CID 106349099) has the molecular formula C15H23Br2NO2 and a molecular weight of 409.16 g/mol. Its IUPAC name is 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol
PubChem CID106349099
Molecular FormulaC15H23Br2NO2
Molecular Weight409.16 g/mol
Exact Mass407.01
IUPAC Name3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol
SMILESCOc1c(Br)cc(Br)cc1CNC(CCO)C(C)(C)C
InChIInChI=1S/C15H23Br2NO2/c1-15(2,3)13(5-6-19)18-9-10-7-11(16)8-12(17)14(10)20-4/h7-8,13,18-19H,5-6,9H2,1-4H3
InChIKeyNDLMYSVRNUQPLF-UHFFFAOYSA-N
XLogP4.11
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.16
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-bromo-2-methoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103949899
3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 104628235
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 115655918
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 115644565
2-[(3,5-dibromo-2-methoxyphenyl)methylamino]ethanol;hydrochloride
CID 17290053
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
4-[(3,5-dibromo-2-methoxyphenyl)methylamino]pentan-2-ol
CID 113376063
2,4,6-tribromo-N-[(3,5-dibromo-2-methoxyphenyl)methyl]aniline
CID 63425377
N-[(3,5-dibromo-2-methoxyphenyl)methyl]pent-4-yn-2-amine
CID 113244948
3-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103949915
(2R)-2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-phenylethanol
CID 103766342

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol?
The IUPAC name of 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol (CID 106349099) is 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol.
What is the SMILES notation for 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol?
The canonical SMILES for 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol is COc1c(Br)cc(Br)cc1CNC(CCO)C(C)(C)C.
What is the InChIKey of 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol?
The InChIKey is NDLMYSVRNUQPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Br2NO2/c1-15(2,3)13(5-6-19)18-9-10-7-11(16)8-12(17)14(10)20-4/h7-8,13,18-19H,5-6,9H2,1-4H3.
What are the key properties of 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol?
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol has a molecular weight of 409.16 g/mol, XLogP of 4.11, 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]-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 106349099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).