N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline

C22H20BrCl2NO2 — CID 66544069

IUPACN-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline
SMILESCOc1ccc(Br)c(CNc2cc(Cl)ccc2Cl)c1OCc1cccc(C)c1
InChIInChI=1S/C22H20BrCl2NO2/c1-14-4-3-5-15(10-14)13-28-22-17(18(23)7-9-21(22)27-2)12-26-20-11-16(24)6-8-19(20)25/h3-11,26H,12-13H2,1-2H3
InChIKeyCISDKFTYSQZJPB-UHFFFAOYSA-N
MW481.22 g/mol
LogP7.26
Rot. Bonds7

About N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline

N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline (PubChem CID 66544069) has the molecular formula C22H20BrCl2NO2 and a molecular weight of 481.22 g/mol. Its IUPAC name is N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline.

Molecular Properties

Compound NameN-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline
PubChem CID66544069
Molecular FormulaC22H20BrCl2NO2
Molecular Weight481.22 g/mol
Exact Mass479.01
IUPAC NameN-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline
SMILESCOc1ccc(Br)c(CNc2cc(Cl)ccc2Cl)c1OCc1cccc(C)c1
InChIInChI=1S/C22H20BrCl2NO2/c1-14-4-3-5-15(10-14)13-28-22-17(18(23)7-9-21(22)27-2)12-26-20-11-16(24)6-8-19(20)25/h3-11,26H,12-13H2,1-2H3
InChIKeyCISDKFTYSQZJPB-UHFFFAOYSA-N
XLogP7.26
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.22
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-2,5-dichloroaniline
CID 66543312
N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4-dichloroaniline
CID 66544036
4-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66543848
3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-chlorobenzoic acid
CID 66543115
N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine
CID 66544175
N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-piperidin-1-ylaniline
CID 66544365
5-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 66543799
N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4-dichloroaniline
CID 66543977
N-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4,4-trimethylpentan-2-amine
CID 66536901
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-4-chloroaniline
CID 66543149
N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 66536162
N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66536682

Frequently Asked Questions

What is the IUPAC name of N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline?
The IUPAC name of N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline (CID 66544069) is N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline.
What is the SMILES notation for N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline?
The canonical SMILES for N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline is COc1ccc(Br)c(CNc2cc(Cl)ccc2Cl)c1OCc1cccc(C)c1.
What is the InChIKey of N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline?
The InChIKey is CISDKFTYSQZJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrCl2NO2/c1-14-4-3-5-15(10-14)13-28-22-17(18(23)7-9-21(22)27-2)12-26-20-11-16(24)6-8-19(20)25/h3-11,26H,12-13H2,1-2H3.
What are the key properties of N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline?
N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline has a molecular weight of 481.22 g/mol, XLogP of 7.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline is sourced from PubChem (CID 66544069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).