4-bromo-2-[[2-(dimethylamino)ethyl-methylamino]methyl]-6-methoxyphenol

C13H21BrN2O2 — CID 782432

IUPAC4-bromo-2-[[2-(dimethylamino)ethyl-methylamino]methyl]-6-methoxyphenol
SMILESCOc1cc(Br)cc(CN(C)CCN(C)C)c1O
InChIInChI=1S/C13H21BrN2O2/c1-15(2)5-6-16(3)9-10-7-11(14)8-12(18-4)13(10)17/h7-8,17H,5-6,9H2,1-4H3
InChIKeySCHHUTYPGYHNHE-UHFFFAOYSA-N
MW317.23 g/mol
LogP2.16
Rot. Bonds6

About 4-bromo-2-[[2-(dimethylamino)ethyl-methylamino]methyl]-6-methoxyphenol

4-bromo-2-[[2-(dimethylamino)ethyl-methylamino]methyl]-6-methoxyphenol (PubChem CID 782432) has the molecular formula C13H21BrN2O2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 4-bromo-2-[[2-(dimethylamino)ethyl-methylamino]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name4-bromo-2-[[2-(dimethylamino)ethyl-methylamino]methyl]-6-methoxyphenol
PubChem CID782432
Molecular FormulaC13H21BrN2O2
Molecular Weight317.23 g/mol
Exact Mass316.08
IUPAC Name4-bromo-2-[[2-(dimethylamino)ethyl-methylamino]methyl]-6-methoxyphenol
SMILESCOc1cc(Br)cc(CN(C)CCN(C)C)c1O
InChIInChI=1S/C13H21BrN2O2/c1-15(2)5-6-16(3)9-10-7-11(14)8-12(18-4)13(10)17/h7-8,17H,5-6,9H2,1-4H3
InChIKeySCHHUTYPGYHNHE-UHFFFAOYSA-N
XLogP2.16
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[2-(dimethylamino)ethyl-methylamino]methyl]-6-methoxyphenol?
The IUPAC name of 4-bromo-2-[[2-(dimethylamino)ethyl-methylamino]methyl]-6-methoxyphenol (CID 782432) is 4-bromo-2-[[2-(dimethylamino)ethyl-methylamino]methyl]-6-methoxyphenol.
What is the SMILES notation for 4-bromo-2-[[2-(dimethylamino)ethyl-methylamino]methyl]-6-methoxyphenol?
The canonical SMILES for 4-bromo-2-[[2-(dimethylamino)ethyl-methylamino]methyl]-6-methoxyphenol is COc1cc(Br)cc(CN(C)CCN(C)C)c1O.
What is the InChIKey of 4-bromo-2-[[2-(dimethylamino)ethyl-methylamino]methyl]-6-methoxyphenol?
The InChIKey is SCHHUTYPGYHNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2/c1-15(2)5-6-16(3)9-10-7-11(14)8-12(18-4)13(10)17/h7-8,17H,5-6,9H2,1-4H3.
What are the key properties of 4-bromo-2-[[2-(dimethylamino)ethyl-methylamino]methyl]-6-methoxyphenol?
4-bromo-2-[[2-(dimethylamino)ethyl-methylamino]methyl]-6-methoxyphenol has a molecular weight of 317.23 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[2-(dimethylamino)ethyl-methylamino]methyl]-6-methoxyphenol is sourced from PubChem (CID 782432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).