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

C21H17Br2Cl2NO — CID 126128041

IUPAC3-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
SMILESCc1c(Cl)cccc1NCc1cc(Br)c(OCc2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C21H17Br2Cl2NO/c1-13-19(25)3-2-4-20(13)26-11-15-9-17(22)21(18(23)10-15)27-12-14-5-7-16(24)8-6-14/h2-10,26H,11-12H2,1H3
InChIKeyZQAOHTNVKPECEN-UHFFFAOYSA-N
MW530.09 g/mol
LogP8.02
Rot. Bonds6

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

3-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline (PubChem CID 126128041) has the molecular formula C21H17Br2Cl2NO and a molecular weight of 530.09 g/mol. Its IUPAC name is 3-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline.

Molecular Properties

Compound Name3-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
PubChem CID126128041
Molecular FormulaC21H17Br2Cl2NO
Molecular Weight530.09 g/mol
Exact Mass526.91
IUPAC Name3-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
SMILESCc1c(Cl)cccc1NCc1cc(Br)c(OCc2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C21H17Br2Cl2NO/c1-13-19(25)3-2-4-20(13)26-11-15-9-17(22)21(18(23)10-15)27-12-14-5-7-16(24)8-6-14/h2-10,26H,11-12H2,1H3
InChIKeyZQAOHTNVKPECEN-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-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126125917
N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2,3-dimethylaniline
CID 126123491
3-chloro-N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126125043
5-chloro-N-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126120798
N-[(4-bromo-3-fluorophenyl)methyl]-3-chloro-2-methylaniline
CID 81432615
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-chloro-2-methylaniline
CID 126128582
N-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-3-chloro-2-methylaniline
CID 126141196
3-chloro-2-methyl-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126127986
3-chloro-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126118289
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,3-dimethylaniline
CID 126126981
N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 107742064
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline
CID 126122980

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline?
The IUPAC name of 3-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline (CID 126128041) is 3-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline.
What is the SMILES notation for 3-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline?
The canonical SMILES for 3-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline is Cc1c(Cl)cccc1NCc1cc(Br)c(OCc2ccc(Cl)cc2)c(Br)c1.
What is the InChIKey of 3-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline?
The InChIKey is ZQAOHTNVKPECEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Br2Cl2NO/c1-13-19(25)3-2-4-20(13)26-11-15-9-17(22)21(18(23)10-15)27-12-14-5-7-16(24)8-6-14/h2-10,26H,11-12H2,1H3.
What are the key properties of 3-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline?
3-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 3-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline is sourced from PubChem (CID 126128041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).