4-[2,6-dibromo-4-[(tert-butylamino)methyl]phenoxy]butan-1-ol

C15H23Br2NO2 — CID 107743612

IUPAC4-[2,6-dibromo-4-[(tert-butylamino)methyl]phenoxy]butan-1-ol
SMILESCC(C)(C)NCc1cc(Br)c(OCCCCO)c(Br)c1
InChIInChI=1S/C15H23Br2NO2/c1-15(2,3)18-10-11-8-12(16)14(13(17)9-11)20-7-5-4-6-19/h8-9,18-19H,4-7,10H2,1-3H3
InChIKeyJIQPRWWAGRJDQB-UHFFFAOYSA-N
MW409.16 g/mol
LogP4.25
Rot. Bonds7

About 4-[2,6-dibromo-4-[(tert-butylamino)methyl]phenoxy]butan-1-ol

4-[2,6-dibromo-4-[(tert-butylamino)methyl]phenoxy]butan-1-ol (PubChem CID 107743612) has the molecular formula C15H23Br2NO2 and a molecular weight of 409.16 g/mol. Its IUPAC name is 4-[2,6-dibromo-4-[(tert-butylamino)methyl]phenoxy]butan-1-ol.

Molecular Properties

Compound Name4-[2,6-dibromo-4-[(tert-butylamino)methyl]phenoxy]butan-1-ol
PubChem CID107743612
Molecular FormulaC15H23Br2NO2
Molecular Weight409.16 g/mol
Exact Mass407.01
IUPAC Name4-[2,6-dibromo-4-[(tert-butylamino)methyl]phenoxy]butan-1-ol
SMILESCC(C)(C)NCc1cc(Br)c(OCCCCO)c(Br)c1
InChIInChI=1S/C15H23Br2NO2/c1-15(2,3)18-10-11-8-12(16)14(13(17)9-11)20-7-5-4-6-19/h8-9,18-19H,4-7,10H2,1-3H3
InChIKeyJIQPRWWAGRJDQB-UHFFFAOYSA-N
XLogP4.25
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.16
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 107743703
3-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]propan-1-ol
CID 63061499
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17156933
N-[[3,5-dibromo-4-(methoxymethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 107743616
N-[[3,5-dibromo-4-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 107743766
6-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]hexan-1-ol
CID 107702470
4-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]butan-1-ol
CID 63057974
5-[4-[(tert-butylamino)methyl]phenoxy]pentan-1-ol
CID 63062040
N-[[3,5-dibromo-4-(2-methoxypropoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 107743677
2-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]ethanol
CID 63063539
6-[4-bromo-3-[(tert-butylamino)methyl]phenoxy]hexan-1-ol
CID 107702759
N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]ethanamine
CID 107742112

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dibromo-4-[(tert-butylamino)methyl]phenoxy]butan-1-ol?
The IUPAC name of 4-[2,6-dibromo-4-[(tert-butylamino)methyl]phenoxy]butan-1-ol (CID 107743612) is 4-[2,6-dibromo-4-[(tert-butylamino)methyl]phenoxy]butan-1-ol.
What is the SMILES notation for 4-[2,6-dibromo-4-[(tert-butylamino)methyl]phenoxy]butan-1-ol?
The canonical SMILES for 4-[2,6-dibromo-4-[(tert-butylamino)methyl]phenoxy]butan-1-ol is CC(C)(C)NCc1cc(Br)c(OCCCCO)c(Br)c1.
What is the InChIKey of 4-[2,6-dibromo-4-[(tert-butylamino)methyl]phenoxy]butan-1-ol?
The InChIKey is JIQPRWWAGRJDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Br2NO2/c1-15(2,3)18-10-11-8-12(16)14(13(17)9-11)20-7-5-4-6-19/h8-9,18-19H,4-7,10H2,1-3H3.
What are the key properties of 4-[2,6-dibromo-4-[(tert-butylamino)methyl]phenoxy]butan-1-ol?
4-[2,6-dibromo-4-[(tert-butylamino)methyl]phenoxy]butan-1-ol has a molecular weight of 409.16 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dibromo-4-[(tert-butylamino)methyl]phenoxy]butan-1-ol is sourced from PubChem (CID 107743612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).