4-bromo-2-[[1-(3-fluoro-4-methylphenyl)ethylamino]methyl]phenol

C16H17BrFNO — CID 103748774

IUPAC4-bromo-2-[[1-(3-fluoro-4-methylphenyl)ethylamino]methyl]phenol
SMILESCc1ccc(C(C)NCc2cc(Br)ccc2O)cc1F
InChIInChI=1S/C16H17BrFNO/c1-10-3-4-12(8-15(10)18)11(2)19-9-13-7-14(17)5-6-16(13)20/h3-8,11,19-20H,9H2,1-2H3
InChIKeyUOSMTIAYDGPCAD-UHFFFAOYSA-N
MW338.22 g/mol
LogP4.45
Rot. Bonds4

About 4-bromo-2-[[1-(3-fluoro-4-methylphenyl)ethylamino]methyl]phenol

4-bromo-2-[[1-(3-fluoro-4-methylphenyl)ethylamino]methyl]phenol (PubChem CID 103748774) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is 4-bromo-2-[[1-(3-fluoro-4-methylphenyl)ethylamino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[1-(3-fluoro-4-methylphenyl)ethylamino]methyl]phenol
PubChem CID103748774
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC Name4-bromo-2-[[1-(3-fluoro-4-methylphenyl)ethylamino]methyl]phenol
SMILESCc1ccc(C(C)NCc2cc(Br)ccc2O)cc1F
InChIInChI=1S/C16H17BrFNO/c1-10-3-4-12(8-15(10)18)11(2)19-9-13-7-14(17)5-6-16(13)20/h3-8,11,19-20H,9H2,1-2H3
InChIKeyUOSMTIAYDGPCAD-UHFFFAOYSA-N
XLogP4.45
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-2-[[1-(3-fluoro-4-methylphenyl)ethylamino]methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]phenol
CID 51981416
2-[[1-(4-bromophenyl)ethylamino]methyl]-4-fluorophenol
CID 103947939
2-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-4-chlorophenol
CID 78921856
4-bromo-2-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]phenol
CID 107737946
2-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]-4-methylphenol
CID 63324555
N-[4-[(1R)-1-[(5-bromo-2-hydroxyphenyl)methylamino]ethyl]phenyl]methanesulfonamide
CID 95274550
N-[(5-bromo-2-fluorophenyl)methyl]-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 43230890
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine
CID 102836556
(1S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81347202
N-[1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine
CID 60820092
4-bromo-2-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]phenol
CID 102675102
4-bromo-2-[(1-thiophen-2-ylethylamino)methyl]phenol
CID 113229716

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[1-(3-fluoro-4-methylphenyl)ethylamino]methyl]phenol?
The IUPAC name of 4-bromo-2-[[1-(3-fluoro-4-methylphenyl)ethylamino]methyl]phenol (CID 103748774) is 4-bromo-2-[[1-(3-fluoro-4-methylphenyl)ethylamino]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[1-(3-fluoro-4-methylphenyl)ethylamino]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[1-(3-fluoro-4-methylphenyl)ethylamino]methyl]phenol is Cc1ccc(C(C)NCc2cc(Br)ccc2O)cc1F.
What is the InChIKey of 4-bromo-2-[[1-(3-fluoro-4-methylphenyl)ethylamino]methyl]phenol?
The InChIKey is UOSMTIAYDGPCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-10-3-4-12(8-15(10)18)11(2)19-9-13-7-14(17)5-6-16(13)20/h3-8,11,19-20H,9H2,1-2H3.
What are the key properties of 4-bromo-2-[[1-(3-fluoro-4-methylphenyl)ethylamino]methyl]phenol?
4-bromo-2-[[1-(3-fluoro-4-methylphenyl)ethylamino]methyl]phenol has a molecular weight of 338.22 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[1-(3-fluoro-4-methylphenyl)ethylamino]methyl]phenol is sourced from PubChem (CID 103748774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).