2-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-6-ethoxyphenol

C16H17BrFNO2 — CID 61016649

IUPAC2-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-6-ethoxyphenol
SMILESCCOc1cccc(CNCc2cc(F)ccc2Br)c1O
InChIInChI=1S/C16H17BrFNO2/c1-2-21-15-5-3-4-11(16(15)20)9-19-10-12-8-13(18)6-7-14(12)17/h3-8,19-20H,2,9-10H2,1H3
InChIKeyHXIDBMZIXUJIBD-UHFFFAOYSA-N
MW354.22 g/mol
LogP3.98
Rot. Bonds6

About 2-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-6-ethoxyphenol

2-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-6-ethoxyphenol (PubChem CID 61016649) has the molecular formula C16H17BrFNO2 and a molecular weight of 354.22 g/mol. Its IUPAC name is 2-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-6-ethoxyphenol.

Molecular Properties

Compound Name2-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-6-ethoxyphenol
PubChem CID61016649
Molecular FormulaC16H17BrFNO2
Molecular Weight354.22 g/mol
Exact Mass353.04
IUPAC Name2-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-6-ethoxyphenol
SMILESCCOc1cccc(CNCc2cc(F)ccc2Br)c1O
InChIInChI=1S/C16H17BrFNO2/c1-2-21-15-5-3-4-11(16(15)20)9-19-10-12-8-13(18)6-7-14(12)17/h3-8,19-20H,2,9-10H2,1H3
InChIKeyHXIDBMZIXUJIBD-UHFFFAOYSA-N
XLogP3.98
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,2-difluoroethylamino)methyl]-6-ethoxyphenol
CID 115405717
N-[(2-bromo-5-fluorophenyl)methyl]-1-[2-(ethoxymethyl)phenyl]methanamine
CID 60924648
2-[[2-(dimethylamino)propylamino]methyl]-6-ethoxyphenol
CID 54913244
2-[(2,6-dibromoanilino)methyl]-6-ethoxyphenol
CID 107597220
2-ethoxy-6-[(2-methylbutylamino)methyl]phenol
CID 62693047
3-[(3-ethoxy-2-hydroxyphenyl)methylamino]propane-1,2-diol
CID 66174868
2-ethoxy-6-[(pyridin-4-ylmethylamino)methyl]phenol
CID 28669757
N-[(2-bromo-5-fluorophenyl)methyl]-1-(2-ethoxyphenyl)ethanamine
CID 61016209
N-[(2-bromo-5-fluorophenyl)methyl]-1-(2-prop-2-enoxyphenyl)methanamine
CID 60962267
2-[(3,3-dimethylbutylamino)methyl]-6-ethoxyphenol
CID 115603081
2-ethoxy-6-[(2-methylsulfanylethylamino)methyl]phenol
CID 62732395
2-[(3-bromo-2-methylanilino)methyl]-6-ethoxyphenol
CID 103818301

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-6-ethoxyphenol?
The IUPAC name of 2-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-6-ethoxyphenol (CID 61016649) is 2-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-6-ethoxyphenol.
What is the SMILES notation for 2-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-6-ethoxyphenol?
The canonical SMILES for 2-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-6-ethoxyphenol is CCOc1cccc(CNCc2cc(F)ccc2Br)c1O.
What is the InChIKey of 2-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-6-ethoxyphenol?
The InChIKey is HXIDBMZIXUJIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO2/c1-2-21-15-5-3-4-11(16(15)20)9-19-10-12-8-13(18)6-7-14(12)17/h3-8,19-20H,2,9-10H2,1H3.
What are the key properties of 2-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-6-ethoxyphenol?
2-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-6-ethoxyphenol has a molecular weight of 354.22 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-6-ethoxyphenol is sourced from PubChem (CID 61016649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).