3-[[(2-bromophenyl)methyl-(2-methylpropyl)amino]methyl]-2-fluorophenol

C18H21BrFNO — CID 167923785

IUPAC3-[[(2-bromophenyl)methyl-(2-methylpropyl)amino]methyl]-2-fluorophenol
SMILESCC(C)CN(Cc1ccccc1Br)Cc1cccc(O)c1F
InChIInChI=1S/C18H21BrFNO/c1-13(2)10-21(11-14-6-3-4-8-16(14)19)12-15-7-5-9-17(22)18(15)20/h3-9,13,22H,10-12H2,1-2H3
InChIKeyZITSPGWMUYWVFG-UHFFFAOYSA-N
MW366.27 g/mol
LogP4.95
Rot. Bonds6

About 3-[[(2-bromophenyl)methyl-(2-methylpropyl)amino]methyl]-2-fluorophenol

3-[[(2-bromophenyl)methyl-(2-methylpropyl)amino]methyl]-2-fluorophenol (PubChem CID 167923785) has the molecular formula C18H21BrFNO and a molecular weight of 366.27 g/mol. Its IUPAC name is 3-[[(2-bromophenyl)methyl-(2-methylpropyl)amino]methyl]-2-fluorophenol.

Molecular Properties

Compound Name3-[[(2-bromophenyl)methyl-(2-methylpropyl)amino]methyl]-2-fluorophenol
PubChem CID167923785
Molecular FormulaC18H21BrFNO
Molecular Weight366.27 g/mol
Exact Mass365.08
IUPAC Name3-[[(2-bromophenyl)methyl-(2-methylpropyl)amino]methyl]-2-fluorophenol
SMILESCC(C)CN(Cc1ccccc1Br)Cc1cccc(O)c1F
InChIInChI=1S/C18H21BrFNO/c1-13(2)10-21(11-14-6-3-4-8-16(14)19)12-15-7-5-9-17(22)18(15)20/h3-9,13,22H,10-12H2,1-2H3
InChIKeyZITSPGWMUYWVFG-UHFFFAOYSA-N
XLogP4.95
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.27
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-bromo-2-hydroxyphenyl)methyl-(2-methylpropyl)amino]acetamide
CID 82978692
3-[[bis(2-methylpropyl)amino]methyl]-2-bromoaniline
CID 114048474
2-[[bis(3-methylbutyl)amino]methyl]phenol
CID 107871853
N-[(2-bromophenyl)methyl]-N-methylhydroxylamine
CID 82613877
N-(2-bromoethyl)-N-[(2-bromophenyl)methyl]-2,2-difluoroethanamine
CID 107487664
3-[[ethyl(2-methylpropyl)amino]methyl]-2-fluorobenzonitrile
CID 103912046
2-[(2-bromophenyl)methyl-methylamino]-3-methylbutan-1-ol
CID 115137658
1-[(2-bromophenyl)methyl-methylamino]butan-2-ol
CID 61416488
2-(1-aminoethyl)-N-[(2-bromophenyl)methyl]-3-fluoro-N-methylaniline
CID 61416480
1-bromo-2-(3-methylbutyl)benzene;formic acid
CID 174908474
3-[[bis(3-methylbutyl)amino]methyl]-2-fluoroaniline
CID 107869377
N-[(2-bromophenyl)methyl]-N,3-dimethylbutanamide
CID 60630959

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-bromophenyl)methyl-(2-methylpropyl)amino]methyl]-2-fluorophenol?
The IUPAC name of 3-[[(2-bromophenyl)methyl-(2-methylpropyl)amino]methyl]-2-fluorophenol (CID 167923785) is 3-[[(2-bromophenyl)methyl-(2-methylpropyl)amino]methyl]-2-fluorophenol.
What is the SMILES notation for 3-[[(2-bromophenyl)methyl-(2-methylpropyl)amino]methyl]-2-fluorophenol?
The canonical SMILES for 3-[[(2-bromophenyl)methyl-(2-methylpropyl)amino]methyl]-2-fluorophenol is CC(C)CN(Cc1ccccc1Br)Cc1cccc(O)c1F.
What is the InChIKey of 3-[[(2-bromophenyl)methyl-(2-methylpropyl)amino]methyl]-2-fluorophenol?
The InChIKey is ZITSPGWMUYWVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrFNO/c1-13(2)10-21(11-14-6-3-4-8-16(14)19)12-15-7-5-9-17(22)18(15)20/h3-9,13,22H,10-12H2,1-2H3.
What are the key properties of 3-[[(2-bromophenyl)methyl-(2-methylpropyl)amino]methyl]-2-fluorophenol?
3-[[(2-bromophenyl)methyl-(2-methylpropyl)amino]methyl]-2-fluorophenol has a molecular weight of 366.27 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-bromophenyl)methyl-(2-methylpropyl)amino]methyl]-2-fluorophenol is sourced from PubChem (CID 167923785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).