N-[(2-bromo-4-methylphenyl)methyl]-N-[(8-fluoroquinolin-2-yl)methyl]-1-(oxolan-2-yl)methanamine

C23H24BrFN2O — CID 167895372

IUPACN-[(2-bromo-4-methylphenyl)methyl]-N-[(8-fluoroquinolin-2-yl)methyl]-1-(oxolan-2-yl)methanamine
SMILESCc1ccc(CN(Cc2ccc3cccc(F)c3n2)CC2CCCO2)c(Br)c1
InChIInChI=1S/C23H24BrFN2O/c1-16-7-8-18(21(24)12-16)13-27(15-20-5-3-11-28-20)14-19-10-9-17-4-2-6-22(25)23(17)26-19/h2,4,6-10,12,20H,3,5,11,13-15H2,1H3
InChIKeyLKCJVHGMOYIOFC-UHFFFAOYSA-N
MW443.36 g/mol
LogP5.63
Rot. Bonds6

About N-[(2-bromo-4-methylphenyl)methyl]-N-[(8-fluoroquinolin-2-yl)methyl]-1-(oxolan-2-yl)methanamine

N-[(2-bromo-4-methylphenyl)methyl]-N-[(8-fluoroquinolin-2-yl)methyl]-1-(oxolan-2-yl)methanamine (PubChem CID 167895372) has the molecular formula C23H24BrFN2O and a molecular weight of 443.36 g/mol. Its IUPAC name is N-[(2-bromo-4-methylphenyl)methyl]-N-[(8-fluoroquinolin-2-yl)methyl]-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(2-bromo-4-methylphenyl)methyl]-N-[(8-fluoroquinolin-2-yl)methyl]-1-(oxolan-2-yl)methanamine
PubChem CID167895372
Molecular FormulaC23H24BrFN2O
Molecular Weight443.36 g/mol
Exact Mass442.11
IUPAC NameN-[(2-bromo-4-methylphenyl)methyl]-N-[(8-fluoroquinolin-2-yl)methyl]-1-(oxolan-2-yl)methanamine
SMILESCc1ccc(CN(Cc2ccc3cccc(F)c3n2)CC2CCCO2)c(Br)c1
InChIInChI=1S/C23H24BrFN2O/c1-16-7-8-18(21(24)12-16)13-27(15-20-5-3-11-28-20)14-19-10-9-17-4-2-6-22(25)23(17)26-19/h2,4,6-10,12,20H,3,5,11,13-15H2,1H3
InChIKeyLKCJVHGMOYIOFC-UHFFFAOYSA-N
XLogP5.63
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.36
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-bromo-4-methylphenyl)methyl]-N-[(4-fluoro-1-benzofuran-7-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 166383461
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-[[2-(3-methyl-1,2-oxazol-5-yl)phenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 166383445
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-[(3-methylbenzotriazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 167942623
N-[(2-bromo-4-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-1-spiro[2.5]octan-7-ylmethanamine
CID 166383497
N-[(2-bromo-4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine
CID 47646762
N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-1-[(2S)-oxolan-2-yl]-N-(pyridin-3-ylmethyl)methanamine
CID 97237374
N-[(3-ethylimidazol-4-yl)methyl]-N-[(2-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 43818482
N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 60500846
N-(2-fluoro-5-methylphenyl)-2-[(2-methylphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]acetamide
CID 124755387
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(3-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 46954474

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-methylphenyl)methyl]-N-[(8-fluoroquinolin-2-yl)methyl]-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-[(2-bromo-4-methylphenyl)methyl]-N-[(8-fluoroquinolin-2-yl)methyl]-1-(oxolan-2-yl)methanamine (CID 167895372) is N-[(2-bromo-4-methylphenyl)methyl]-N-[(8-fluoroquinolin-2-yl)methyl]-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-[(2-bromo-4-methylphenyl)methyl]-N-[(8-fluoroquinolin-2-yl)methyl]-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-[(2-bromo-4-methylphenyl)methyl]-N-[(8-fluoroquinolin-2-yl)methyl]-1-(oxolan-2-yl)methanamine is Cc1ccc(CN(Cc2ccc3cccc(F)c3n2)CC2CCCO2)c(Br)c1.
What is the InChIKey of N-[(2-bromo-4-methylphenyl)methyl]-N-[(8-fluoroquinolin-2-yl)methyl]-1-(oxolan-2-yl)methanamine?
The InChIKey is LKCJVHGMOYIOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrFN2O/c1-16-7-8-18(21(24)12-16)13-27(15-20-5-3-11-28-20)14-19-10-9-17-4-2-6-22(25)23(17)26-19/h2,4,6-10,12,20H,3,5,11,13-15H2,1H3.
What are the key properties of N-[(2-bromo-4-methylphenyl)methyl]-N-[(8-fluoroquinolin-2-yl)methyl]-1-(oxolan-2-yl)methanamine?
N-[(2-bromo-4-methylphenyl)methyl]-N-[(8-fluoroquinolin-2-yl)methyl]-1-(oxolan-2-yl)methanamine has a molecular weight of 443.36 g/mol, XLogP of 5.63, 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-[(8-fluoroquinolin-2-yl)methyl]-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 167895372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).