N-[(2-bromo-4-methylphenyl)methyl]-N-[(4-fluoro-1-benzofuran-7-yl)methyl]-1-(oxolan-2-yl)methanamine

C22H23BrFNO2 — CID 166383461

IUPACN-[(2-bromo-4-methylphenyl)methyl]-N-[(4-fluoro-1-benzofuran-7-yl)methyl]-1-(oxolan-2-yl)methanamine
SMILESCc1ccc(CN(Cc2ccc(F)c3ccoc23)CC2CCCO2)c(Br)c1
InChIInChI=1S/C22H23BrFNO2/c1-15-4-5-16(20(23)11-15)12-25(14-18-3-2-9-26-18)13-17-6-7-21(24)19-8-10-27-22(17)19/h4-8,10-11,18H,2-3,9,12-14H2,1H3
InChIKeyLGGZYSVNEAZDIS-UHFFFAOYSA-N
MW432.33 g/mol
LogP5.82
Rot. Bonds6

About N-[(2-bromo-4-methylphenyl)methyl]-N-[(4-fluoro-1-benzofuran-7-yl)methyl]-1-(oxolan-2-yl)methanamine

N-[(2-bromo-4-methylphenyl)methyl]-N-[(4-fluoro-1-benzofuran-7-yl)methyl]-1-(oxolan-2-yl)methanamine (PubChem CID 166383461) has the molecular formula C22H23BrFNO2 and a molecular weight of 432.33 g/mol. Its IUPAC name is N-[(2-bromo-4-methylphenyl)methyl]-N-[(4-fluoro-1-benzofuran-7-yl)methyl]-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(2-bromo-4-methylphenyl)methyl]-N-[(4-fluoro-1-benzofuran-7-yl)methyl]-1-(oxolan-2-yl)methanamine
PubChem CID166383461
Molecular FormulaC22H23BrFNO2
Molecular Weight432.33 g/mol
Exact Mass431.09
IUPAC NameN-[(2-bromo-4-methylphenyl)methyl]-N-[(4-fluoro-1-benzofuran-7-yl)methyl]-1-(oxolan-2-yl)methanamine
SMILESCc1ccc(CN(Cc2ccc(F)c3ccoc23)CC2CCCO2)c(Br)c1
InChIInChI=1S/C22H23BrFNO2/c1-15-4-5-16(20(23)11-15)12-25(14-18-3-2-9-26-18)13-17-6-7-21(24)19-8-10-27-22(17)19/h4-8,10-11,18H,2-3,9,12-14H2,1H3
InChIKeyLGGZYSVNEAZDIS-UHFFFAOYSA-N
XLogP5.82
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.33
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-bromo-4-methylphenyl)methyl]-N-[[2-(4-fluorophenyl)cyclopropyl]methyl]-1-(oxolan-2-yl)methanamine
CID 166383462
N-[(2-bromo-4-methylphenyl)methyl]-N-[(8-fluoroquinolin-2-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 167895372
N-[(2-bromo-4-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-1-spiro[2.5]octan-7-ylmethanamine
CID 166383497
N-[(2-bromo-4-methylphenyl)methyl]-N-[[2-(3-methyl-1,2-oxazol-5-yl)phenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 166383445
N-[(2-bromo-4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine
CID 47646762
N-(2,1,3-benzothiadiazol-4-ylmethyl)-N-[(2-bromo-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 166383410
N-[(2-bromo-4-methylphenyl)methyl]-N-[(3-methylbenzotriazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 167942623
N-[(2,5-difluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 43818450
N-(2-fluoro-5-methylphenyl)-2-[(2-methylphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]acetamide
CID 124755387
N-[(2-fluoro-5-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 62515858
1-(4-chlorophenoxy)-3-[(2,4-dimethylphenyl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol
CID 42682313
4-(bromomethyl)-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 107081234

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-methylphenyl)methyl]-N-[(4-fluoro-1-benzofuran-7-yl)methyl]-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-[(2-bromo-4-methylphenyl)methyl]-N-[(4-fluoro-1-benzofuran-7-yl)methyl]-1-(oxolan-2-yl)methanamine (CID 166383461) is N-[(2-bromo-4-methylphenyl)methyl]-N-[(4-fluoro-1-benzofuran-7-yl)methyl]-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-[(2-bromo-4-methylphenyl)methyl]-N-[(4-fluoro-1-benzofuran-7-yl)methyl]-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-[(2-bromo-4-methylphenyl)methyl]-N-[(4-fluoro-1-benzofuran-7-yl)methyl]-1-(oxolan-2-yl)methanamine is Cc1ccc(CN(Cc2ccc(F)c3ccoc23)CC2CCCO2)c(Br)c1.
What is the InChIKey of N-[(2-bromo-4-methylphenyl)methyl]-N-[(4-fluoro-1-benzofuran-7-yl)methyl]-1-(oxolan-2-yl)methanamine?
The InChIKey is LGGZYSVNEAZDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrFNO2/c1-15-4-5-16(20(23)11-15)12-25(14-18-3-2-9-26-18)13-17-6-7-21(24)19-8-10-27-22(17)19/h4-8,10-11,18H,2-3,9,12-14H2,1H3.
What are the key properties of N-[(2-bromo-4-methylphenyl)methyl]-N-[(4-fluoro-1-benzofuran-7-yl)methyl]-1-(oxolan-2-yl)methanamine?
N-[(2-bromo-4-methylphenyl)methyl]-N-[(4-fluoro-1-benzofuran-7-yl)methyl]-1-(oxolan-2-yl)methanamine has a molecular weight of 432.33 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-methylphenyl)methyl]-N-[(4-fluoro-1-benzofuran-7-yl)methyl]-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 166383461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).