2,6-dibromo-4-[(3-propan-2-yloxypropylamino)methyl]phenol

C13H19Br2NO2 — CID 113218805

IUPAC2,6-dibromo-4-[(3-propan-2-yloxypropylamino)methyl]phenol
SMILESCC(C)OCCCNCc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C13H19Br2NO2/c1-9(2)18-5-3-4-16-8-10-6-11(14)13(17)12(15)7-10/h6-7,9,16-17H,3-5,8H2,1-2H3
InChIKeyTVYOCUVEQMXXPA-UHFFFAOYSA-N
MW381.11 g/mol
LogP3.82
Rot. Bonds7

About 2,6-dibromo-4-[(3-propan-2-yloxypropylamino)methyl]phenol

2,6-dibromo-4-[(3-propan-2-yloxypropylamino)methyl]phenol (PubChem CID 113218805) has the molecular formula C13H19Br2NO2 and a molecular weight of 381.11 g/mol. Its IUPAC name is 2,6-dibromo-4-[(3-propan-2-yloxypropylamino)methyl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[(3-propan-2-yloxypropylamino)methyl]phenol
PubChem CID113218805
Molecular FormulaC13H19Br2NO2
Molecular Weight381.11 g/mol
Exact Mass378.98
IUPAC Name2,6-dibromo-4-[(3-propan-2-yloxypropylamino)methyl]phenol
SMILESCC(C)OCCCNCc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C13H19Br2NO2/c1-9(2)18-5-3-4-16-8-10-6-11(14)13(17)12(15)7-10/h6-7,9,16-17H,3-5,8H2,1-2H3
InChIKeyTVYOCUVEQMXXPA-UHFFFAOYSA-N
XLogP3.82
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.11
LogP ≤ 53.82
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-bromo-5-ethoxy-4-propoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 29227055
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17209158
2,6-dibromo-4-[(3-methylsulfanylpropylamino)methyl]phenol
CID 107740808
2,6-dibromo-4-[(3-methylsulfonylpropylamino)methyl]phenol
CID 107740696
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-propan-2-yloxyethanamine
CID 104588408
N-[(4,5-dibromothiophen-2-yl)methyl]-3-propan-2-yloxypropan-1-amine
CID 102831295
2-bromo-6-methoxy-4-[(5-methylhexylamino)methyl]phenol
CID 115324827
2,6-dibromo-4-[(2-methoxypropylamino)methyl]phenol
CID 107741128
4-[(3-propan-2-yloxypropylamino)methyl]benzoic acid
CID 17207100
2,6-dibromo-4-[(2,3-dimethylbutylamino)methyl]phenol
CID 107740831
3-propan-2-yloxy-N-(pyridin-4-ylmethyl)propan-1-amine;hydrochloride
CID 17206477
N-[(4-chlorophenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17206435

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[(3-propan-2-yloxypropylamino)methyl]phenol?
The IUPAC name of 2,6-dibromo-4-[(3-propan-2-yloxypropylamino)methyl]phenol (CID 113218805) is 2,6-dibromo-4-[(3-propan-2-yloxypropylamino)methyl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[(3-propan-2-yloxypropylamino)methyl]phenol?
The canonical SMILES for 2,6-dibromo-4-[(3-propan-2-yloxypropylamino)methyl]phenol is CC(C)OCCCNCc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 2,6-dibromo-4-[(3-propan-2-yloxypropylamino)methyl]phenol?
The InChIKey is TVYOCUVEQMXXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br2NO2/c1-9(2)18-5-3-4-16-8-10-6-11(14)13(17)12(15)7-10/h6-7,9,16-17H,3-5,8H2,1-2H3.
What are the key properties of 2,6-dibromo-4-[(3-propan-2-yloxypropylamino)methyl]phenol?
2,6-dibromo-4-[(3-propan-2-yloxypropylamino)methyl]phenol has a molecular weight of 381.11 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[(3-propan-2-yloxypropylamino)methyl]phenol is sourced from PubChem (CID 113218805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).