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

C22H21BrClNO2 — CID 4724119

IUPACN-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine
SMILESCOc1ccc(CNCc2cc(Br)ccc2OCc2ccccc2Cl)cc1
InChIInChI=1S/C22H21BrClNO2/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
InChIKeyKWGKFIHTBQQCHO-UHFFFAOYSA-N
MW446.77 g/mol
LogP5.98
Rot. Bonds8

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

N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine (PubChem CID 4724119) has the molecular formula C22H21BrClNO2 and a molecular weight of 446.77 g/mol. Its IUPAC name is N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine
PubChem CID4724119
Molecular FormulaC22H21BrClNO2
Molecular Weight446.77 g/mol
Exact Mass445.04
IUPAC NameN-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine
SMILESCOc1ccc(CNCc2cc(Br)ccc2OCc2ccccc2Cl)cc1
InChIInChI=1S/C22H21BrClNO2/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
InChIKeyKWGKFIHTBQQCHO-UHFFFAOYSA-N
XLogP5.98
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.77
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 4724122
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]-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17332630
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 4724078
N-[[2-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine
CID 60878145
N-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methyl]-1-(4-methoxyphenyl)methanamine
CID 4724097
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 4724093
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(2-chlorophenyl)methanamine;hydrochloride
CID 17289791
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 4716815
1-[2-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-N-methylmethanamine
CID 60880037
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17292844
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
CID 126123701

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine?
The IUPAC name of N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine (CID 4724119) is N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine.
What is the SMILES notation for N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine?
The canonical SMILES for N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine is COc1ccc(CNCc2cc(Br)ccc2OCc2ccccc2Cl)cc1.
What is the InChIKey of N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine?
The InChIKey is KWGKFIHTBQQCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrClNO2/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.
What are the key properties of N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine?
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine has a molecular weight of 446.77 g/mol, XLogP of 5.98, 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-chlorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine is sourced from PubChem (CID 4724119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).