N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methylaniline

C22H21Br2NO2 — CID 126125683

IUPACN-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methylaniline
SMILESCOc1cc(CNc2ccc(C)cc2)cc(Br)c1OCc1ccc(Br)cc1
InChIInChI=1S/C22H21Br2NO2/c1-15-3-9-19(10-4-15)25-13-17-11-20(24)22(21(12-17)26-2)27-14-16-5-7-18(23)8-6-16/h3-12,25H,13-14H2,1-2H3
InChIKeySHZMEHOTIAEJMM-UHFFFAOYSA-N
MW491.22 g/mol
LogP6.72
Rot. Bonds7

About N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methylaniline

N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methylaniline (PubChem CID 126125683) has the molecular formula C22H21Br2NO2 and a molecular weight of 491.22 g/mol. Its IUPAC name is N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methylaniline.

Molecular Properties

Compound NameN-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methylaniline
PubChem CID126125683
Molecular FormulaC22H21Br2NO2
Molecular Weight491.22 g/mol
Exact Mass488.99
IUPAC NameN-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methylaniline
SMILESCOc1cc(CNc2ccc(C)cc2)cc(Br)c1OCc1ccc(Br)cc1
InChIInChI=1S/C22H21Br2NO2/c1-15-3-9-19(10-4-15)25-13-17-11-20(24)22(21(12-17)26-2)27-14-16-5-7-18(23)8-6-16/h3-12,25H,13-14H2,1-2H3
InChIKeySHZMEHOTIAEJMM-UHFFFAOYSA-N
XLogP6.72
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.22
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-ethylaniline
CID 126124834
5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 17058510
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline
CID 5093368
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylaniline
CID 2192356
2-[2-bromo-6-methoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539242
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-ethoxyaniline
CID 126119393
2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethanol
CID 17054461
1-bromo-5-(chloromethyl)-3-methoxy-2-[(4-methylphenyl)methoxy]benzene
CID 43622701
N-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methyl]-4-methylaniline
CID 126120752
N-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
CID 126116072
4-ethoxy-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126116262
2-[3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propylamino]ethanol
CID 17214327

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methylaniline?
The IUPAC name of N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methylaniline (CID 126125683) is N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methylaniline.
What is the SMILES notation for N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methylaniline?
The canonical SMILES for N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methylaniline is COc1cc(CNc2ccc(C)cc2)cc(Br)c1OCc1ccc(Br)cc1.
What is the InChIKey of N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methylaniline?
The InChIKey is SHZMEHOTIAEJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Br2NO2/c1-15-3-9-19(10-4-15)25-13-17-11-20(24)22(21(12-17)26-2)27-14-16-5-7-18(23)8-6-16/h3-12,25H,13-14H2,1-2H3.
What are the key properties of N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methylaniline?
N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methylaniline has a molecular weight of 491.22 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methylaniline is sourced from PubChem (CID 126125683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).