N-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methyl]-2-methylaniline

C21H18BrCl2NO — CID 126124733

IUPACN-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methyl]-2-methylaniline
SMILESCc1ccccc1NCc1cc(Cl)cc(Cl)c1OCc1ccc(Br)cc1
InChIInChI=1S/C21H18BrCl2NO/c1-14-4-2-3-5-20(14)25-12-16-10-18(23)11-19(24)21(16)26-13-15-6-8-17(22)9-7-15/h2-11,25H,12-13H2,1H3
InChIKeyQICVKILFBOPHPJ-UHFFFAOYSA-N
MW451.19 g/mol
LogP7.26
Rot. Bonds6

About N-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methyl]-2-methylaniline

N-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methyl]-2-methylaniline (PubChem CID 126124733) has the molecular formula C21H18BrCl2NO and a molecular weight of 451.19 g/mol. Its IUPAC name is N-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methyl]-2-methylaniline.

Molecular Properties

Compound NameN-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methyl]-2-methylaniline
PubChem CID126124733
Molecular FormulaC21H18BrCl2NO
Molecular Weight451.19 g/mol
Exact Mass448.99
IUPAC NameN-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methyl]-2-methylaniline
SMILESCc1ccccc1NCc1cc(Cl)cc(Cl)c1OCc1ccc(Br)cc1
InChIInChI=1S/C21H18BrCl2NO/c1-14-4-2-3-5-20(14)25-12-16-10-18(23)11-19(24)21(16)26-13-15-6-8-17(22)9-7-15/h2-11,25H,12-13H2,1H3
InChIKeyQICVKILFBOPHPJ-UHFFFAOYSA-N
XLogP7.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.19
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methyl]-2-ethylaniline
CID 126117021
N-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methyl]aniline
CID 126122407
N-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methyl]-2-methylaniline
CID 126121219
N-[[3,5-dichloro-2-[(3-chlorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline
CID 126126081
N-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126123609
N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-2-methylaniline
CID 126128677
N-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126124035
N-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methyl]-2-ethylaniline
CID 126120263
N-[[3,5-dichloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-2,5-dimethylaniline
CID 126126336
1-[2-[(3-bromophenyl)methoxy]-3,5-dichlorophenyl]-N-methylmethanamine
CID 63501527
N-[[2-[(4-bromophenyl)methoxy]phenyl]methyl]-3-chloro-2-methylaniline
CID 126127109
3-chloro-N-[[3,5-dichloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126119400

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methyl]-2-methylaniline?
The IUPAC name of N-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methyl]-2-methylaniline (CID 126124733) is N-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methyl]-2-methylaniline.
What is the SMILES notation for N-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methyl]-2-methylaniline?
The canonical SMILES for N-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methyl]-2-methylaniline is Cc1ccccc1NCc1cc(Cl)cc(Cl)c1OCc1ccc(Br)cc1.
What is the InChIKey of N-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methyl]-2-methylaniline?
The InChIKey is QICVKILFBOPHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrCl2NO/c1-14-4-2-3-5-20(14)25-12-16-10-18(23)11-19(24)21(16)26-13-15-6-8-17(22)9-7-15/h2-11,25H,12-13H2,1H3.
What are the key properties of N-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methyl]-2-methylaniline?
N-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methyl]-2-methylaniline has a molecular weight of 451.19 g/mol, XLogP of 7.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methyl]-2-methylaniline is sourced from PubChem (CID 126124733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).