5-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline

C21H17Br2Cl2NO — CID 126125917

IUPAC5-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
SMILESCc1ccc(Cl)cc1NCc1cc(Br)c(OCc2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C21H17Br2Cl2NO/c1-13-2-5-17(25)10-20(13)26-11-15-8-18(22)21(19(23)9-15)27-12-14-3-6-16(24)7-4-14/h2-10,26H,11-12H2,1H3
InChIKeyXDNJLMPQJIJRKD-UHFFFAOYSA-N
MW530.09 g/mol
LogP8.02
Rot. Bonds6

About 5-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline

5-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline (PubChem CID 126125917) has the molecular formula C21H17Br2Cl2NO and a molecular weight of 530.09 g/mol. Its IUPAC name is 5-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline.

Molecular Properties

Compound Name5-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
PubChem CID126125917
Molecular FormulaC21H17Br2Cl2NO
Molecular Weight530.09 g/mol
Exact Mass526.91
IUPAC Name5-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
SMILESCc1ccc(Cl)cc1NCc1cc(Br)c(OCc2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C21H17Br2Cl2NO/c1-13-2-5-17(25)10-20(13)26-11-15-8-18(22)21(19(23)9-15)27-12-14-3-6-16(24)7-4-14/h2-10,26H,11-12H2,1H3
InChIKeyXDNJLMPQJIJRKD-UHFFFAOYSA-N
XLogP8.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.09
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-N-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126120798
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-5-chloro-2-methylaniline
CID 126117954
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-5-chloro-2-methylaniline
CID 126116027
3-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126128041
N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline
CID 126123675
N-[(3-bromo-4-chlorophenyl)methyl]-5-chloro-2-methylaniline
CID 83235718
N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 107742064
5-chloro-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-methylaniline
CID 126121919
N-[[3-[(4-bromophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline
CID 126127108
5-chloro-N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126118360
2-bromo-5-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]aniline
CID 81268819
N-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methyl]-5-chloro-2-methylaniline
CID 5217655

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline?
The IUPAC name of 5-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline (CID 126125917) is 5-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline.
What is the SMILES notation for 5-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline?
The canonical SMILES for 5-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline is Cc1ccc(Cl)cc1NCc1cc(Br)c(OCc2ccc(Cl)cc2)c(Br)c1.
What is the InChIKey of 5-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline?
The InChIKey is XDNJLMPQJIJRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Br2Cl2NO/c1-13-2-5-17(25)10-20(13)26-11-15-8-18(22)21(19(23)9-15)27-12-14-3-6-16(24)7-4-14/h2-10,26H,11-12H2,1H3.
What are the key properties of 5-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline?
5-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline has a molecular weight of 530.09 g/mol, XLogP of 8.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline is sourced from PubChem (CID 126125917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).