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

C23H23BrClNO3 — CID 66534473

IUPACN-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine
SMILESCOc1ccc(CNCc2cc(OC)c(OCc3ccc(Cl)cc3)cc2Br)cc1
InChIInChI=1S/C23H23BrClNO3/c1-27-20-9-5-16(6-10-20)13-26-14-18-11-22(28-2)23(12-21(18)24)29-15-17-3-7-19(25)8-4-17/h3-12,26H,13-15H2,1-2H3
InChIKeyNJTHKMFTKLABNZ-UHFFFAOYSA-N
MW476.80 g/mol
LogP5.99
Rot. Bonds9

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

N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine (PubChem CID 66534473) has the molecular formula C23H23BrClNO3 and a molecular weight of 476.80 g/mol. Its IUPAC name is N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine
PubChem CID66534473
Molecular FormulaC23H23BrClNO3
Molecular Weight476.80 g/mol
Exact Mass475.05
IUPAC NameN-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine
SMILESCOc1ccc(CNCc2cc(OC)c(OCc3ccc(Cl)cc3)cc2Br)cc1
InChIInChI=1S/C23H23BrClNO3/c1-27-20-9-5-16(6-10-20)13-26-14-18-11-22(28-2)23(12-21(18)24)29-15-17-3-7-19(25)8-4-17/h3-12,26H,13-15H2,1-2H3
InChIKeyNJTHKMFTKLABNZ-UHFFFAOYSA-N
XLogP5.99
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.80
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine
CID 66534386
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66534349
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine
CID 66534407
N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 66529102
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-chloroaniline
CID 66544478
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylmethanamine
CID 66529232
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 66538221
N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 66533102
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline
CID 66544716
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine
CID 66544463
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 66534366
N-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 66534663

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine?
The IUPAC name of N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine (CID 66534473) is N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine.
What is the SMILES notation for N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine?
The canonical SMILES for N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine is COc1ccc(CNCc2cc(OC)c(OCc3ccc(Cl)cc3)cc2Br)cc1.
What is the InChIKey of N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine?
The InChIKey is NJTHKMFTKLABNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrClNO3/c1-27-20-9-5-16(6-10-20)13-26-14-18-11-22(28-2)23(12-21(18)24)29-15-17-3-7-19(25)8-4-17/h3-12,26H,13-15H2,1-2H3.
What are the key properties of N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine?
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine has a molecular weight of 476.80 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine is sourced from PubChem (CID 66534473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).