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

C22H22BrClFNO2 — CID 17332630

IUPACN-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
SMILESCOc1ccc(CNCc2cc(Br)ccc2OCc2ccccc2F)cc1.Cl
InChIInChI=1S/C22H21BrFNO2.ClH/c1-26-20-9-6-16(7-10-20)13-25-14-18-12-19(23)8-11-22(18)27-15-17-4-2-3-5-21(17)24;/h2-12,25H,13-15H2,1H3;1H
InChIKeyIBIWOTQPFBTHDK-UHFFFAOYSA-N
MW466.78 g/mol
LogP5.89
Rot. Bonds8

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

N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride (PubChem CID 17332630) has the molecular formula C22H22BrClFNO2 and a molecular weight of 466.78 g/mol. Its IUPAC name is N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride.

Molecular Properties

Compound NameN-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
PubChem CID17332630
Molecular FormulaC22H22BrClFNO2
Molecular Weight466.78 g/mol
Exact Mass465.05
IUPAC NameN-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
SMILESCOc1ccc(CNCc2cc(Br)ccc2OCc2ccccc2F)cc1.Cl
InChIInChI=1S/C22H21BrFNO2.ClH/c1-26-20-9-6-16(7-10-20)13-25-14-18-12-19(23)8-11-22(18)27-15-17-4-2-3-5-21(17)24;/h2-12,25H,13-15H2,1H3;1H
InChIKeyIBIWOTQPFBTHDK-UHFFFAOYSA-N
XLogP5.89
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.78
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17332479
N-[[2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17332601
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 4724119
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 4724122
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(2-fluorophenyl)ethanamine
CID 4718565
N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-1-(4-methoxyphenyl)methanamine
CID 4724157
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride
CID 17210488
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17292844
1-(4-fluorophenyl)-N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]methanamine;hydrochloride
CID 17292737
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-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17332470

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride?
The IUPAC name of N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride (CID 17332630) is N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride.
What is the SMILES notation for N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride?
The canonical SMILES for N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride is COc1ccc(CNCc2cc(Br)ccc2OCc2ccccc2F)cc1.Cl.
What is the InChIKey of N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride?
The InChIKey is IBIWOTQPFBTHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrFNO2.ClH/c1-26-20-9-6-16(7-10-20)13-25-14-18-12-19(23)8-11-22(18)27-15-17-4-2-3-5-21(17)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-methoxyphenyl)methanamine;hydrochloride?
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride has a molecular weight of 466.78 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride is sourced from PubChem (CID 17332630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).