N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride

C22H22BrClFNO — CID 17332479

IUPACN-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride
SMILESCc1ccc(CNCc2cc(Br)ccc2OCc2ccccc2F)cc1.Cl
InChIInChI=1S/C22H21BrFNO.ClH/c1-16-6-8-17(9-7-16)13-25-14-19-12-20(23)10-11-22(19)26-15-18-4-2-3-5-21(18)24;/h2-12,25H,13-15H2,1H3;1H
InChIKeyGRUVQDNMMWUYNK-UHFFFAOYSA-N
MW450.78 g/mol
LogP6.19
Rot. Bonds7

About N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride

N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride (PubChem CID 17332479) has the molecular formula C22H22BrClFNO and a molecular weight of 450.78 g/mol. Its IUPAC name is N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride.

Molecular Properties

Compound NameN-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride
PubChem CID17332479
Molecular FormulaC22H22BrClFNO
Molecular Weight450.78 g/mol
Exact Mass449.06
IUPAC NameN-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride
SMILESCc1ccc(CNCc2cc(Br)ccc2OCc2ccccc2F)cc1.Cl
InChIInChI=1S/C22H21BrFNO.ClH/c1-16-6-8-17(9-7-16)13-25-14-19-12-20(23)10-11-22(19)26-15-18-4-2-3-5-21(18)24;/h2-12,25H,13-15H2,1H3;1H
InChIKeyGRUVQDNMMWUYNK-UHFFFAOYSA-N
XLogP6.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.78
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17332630
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17332470
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(2-fluorophenyl)ethanamine
CID 4718565
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride
CID 17210488
N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 17293162
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine
CID 4722755
N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 4718772
N-[[3-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17332478
N-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-phenylmethanamine;hydrochloride
CID 17295917
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
CID 17291425
N-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17332601
N-[(5-bromo-2-ethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 2983714

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride?
The IUPAC name of N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride (CID 17332479) is N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride.
What is the SMILES notation for N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride?
The canonical SMILES for N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride is Cc1ccc(CNCc2cc(Br)ccc2OCc2ccccc2F)cc1.Cl.
What is the InChIKey of N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride?
The InChIKey is GRUVQDNMMWUYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrFNO.ClH/c1-16-6-8-17(9-7-16)13-25-14-19-12-20(23)10-11-22(19)26-15-18-4-2-3-5-21(18)24;/h2-12,25H,13-15H2,1H3;1H.
What are the key properties of N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride?
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride has a molecular weight of 450.78 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride is sourced from PubChem (CID 17332479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).