N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine

C22H20BrCl2NO2 — CID 4724122

IUPACN-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine
SMILESCOc1ccc(CNCc2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C22H20BrCl2NO2/c1-27-20-7-2-15(3-8-20)12-26-13-17-10-18(23)5-9-22(17)28-14-16-4-6-19(24)11-21(16)25/h2-11,26H,12-14H2,1H3
InChIKeyMDBJLLRTNPIXNF-UHFFFAOYSA-N
MW481.22 g/mol
LogP6.63
Rot. Bonds8

About N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine

N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine (PubChem CID 4724122) has the molecular formula C22H20BrCl2NO2 and a molecular weight of 481.22 g/mol. Its IUPAC name is N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine
PubChem CID4724122
Molecular FormulaC22H20BrCl2NO2
Molecular Weight481.22 g/mol
Exact Mass479.01
IUPAC NameN-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine
SMILESCOc1ccc(CNCc2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C22H20BrCl2NO2/c1-27-20-7-2-15(3-8-20)12-26-13-17-10-18(23)5-9-22(17)28-14-16-4-6-19(24)11-21(16)25/h2-11,26H,12-14H2,1H3
InChIKeyMDBJLLRTNPIXNF-UHFFFAOYSA-N
XLogP6.63
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.22
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 4724119
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 4724078
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17332630
N'-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
CID 4720637
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 4724090
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17292866
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine
CID 17207665
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine;hydrochloride
CID 17207664
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17332470
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17292530
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 4723938
1-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-2,4-dichlorobenzene
CID 28981500

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine?
The IUPAC name of N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine (CID 4724122) is N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine.
What is the SMILES notation for N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine?
The canonical SMILES for N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine is COc1ccc(CNCc2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine?
The InChIKey is MDBJLLRTNPIXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrCl2NO2/c1-27-20-7-2-15(3-8-20)12-26-13-17-10-18(23)5-9-22(17)28-14-16-4-6-19(24)11-21(16)25/h2-11,26H,12-14H2,1H3.
What are the key properties of N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine?
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine has a molecular weight of 481.22 g/mol, XLogP of 6.63, 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-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine is sourced from PubChem (CID 4724122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).