2-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-4-methylphenol

C15H15BrFNO — CID 63324433

IUPAC2-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-4-methylphenol
SMILESCc1ccc(O)c(CNCc2cc(F)ccc2Br)c1
InChIInChI=1S/C15H15BrFNO/c1-10-2-5-15(19)12(6-10)9-18-8-11-7-13(17)3-4-14(11)16/h2-7,18-19H,8-9H2,1H3
InChIKeyNCWCGPUVEMZSAE-UHFFFAOYSA-N
MW324.19 g/mol
LogP3.89
Rot. Bonds4

About 2-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-4-methylphenol

2-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-4-methylphenol (PubChem CID 63324433) has the molecular formula C15H15BrFNO and a molecular weight of 324.19 g/mol. Its IUPAC name is 2-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-4-methylphenol
PubChem CID63324433
Molecular FormulaC15H15BrFNO
Molecular Weight324.19 g/mol
Exact Mass323.03
IUPAC Name2-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-4-methylphenol
SMILESCc1ccc(O)c(CNCc2cc(F)ccc2Br)c1
InChIInChI=1S/C15H15BrFNO/c1-10-2-5-15(19)12(6-10)9-18-8-11-7-13(17)3-4-14(11)16/h2-7,18-19H,8-9H2,1H3
InChIKeyNCWCGPUVEMZSAE-UHFFFAOYSA-N
XLogP3.89
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.19
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2,4-difluorophenyl)methylamino]methyl]-4-methylphenol
CID 63325573
N-[(2-bromo-5-fluorophenyl)methyl]-1-(5-fluoro-2-methylphenyl)methanamine
CID 115967971
4-[[(2-bromo-5-fluorophenyl)methylamino]methyl]benzene-1,2-diol
CID 54893715
2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]-4-methylphenol
CID 63324955
2-[[(4-bromophenyl)methylamino]methyl]-4-methylphenol
CID 63323686
(2R)-1-[(2-bromo-5-fluorophenyl)methylamino]propan-2-ol
CID 93083077
2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]-4-fluorophenol
CID 103948044
N-[(2-bromo-5-fluorophenyl)methyl]-1-(3,5-difluorophenyl)methanamine
CID 115767644
2-[(2-hydroxy-5-methylphenyl)methylamino]ethane-1,1-diol
CID 101326279
N-[(2-bromo-5-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 28566155
2-[[(5-bromothiophen-2-yl)methylamino]methyl]-4-fluorophenol
CID 113356869
2-[[(5-fluoro-2-methylphenyl)methylamino]methyl]phenol
CID 115968066

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-4-methylphenol?
The IUPAC name of 2-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-4-methylphenol (CID 63324433) is 2-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-4-methylphenol.
What is the SMILES notation for 2-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-4-methylphenol?
The canonical SMILES for 2-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-4-methylphenol is Cc1ccc(O)c(CNCc2cc(F)ccc2Br)c1.
What is the InChIKey of 2-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-4-methylphenol?
The InChIKey is NCWCGPUVEMZSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNO/c1-10-2-5-15(19)12(6-10)9-18-8-11-7-13(17)3-4-14(11)16/h2-7,18-19H,8-9H2,1H3.
What are the key properties of 2-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-4-methylphenol?
2-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-4-methylphenol has a molecular weight of 324.19 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-4-methylphenol is sourced from PubChem (CID 63324433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).