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

C22H20Br2ClNO — CID 126120798

IUPAC5-chloro-N-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline
SMILESCc1ccc(COc2c(Br)cc(CNc3cc(Cl)ccc3C)cc2Br)cc1
InChIInChI=1S/C22H20Br2ClNO/c1-14-3-6-16(7-4-14)13-27-22-19(23)9-17(10-20(22)24)12-26-21-11-18(25)8-5-15(21)2/h3-11,26H,12-13H2,1-2H3
InChIKeyHQJAQQDEGMHYDQ-UHFFFAOYSA-N
MW509.67 g/mol
LogP7.67
Rot. Bonds6

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

5-chloro-N-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline (PubChem CID 126120798) has the molecular formula C22H20Br2ClNO and a molecular weight of 509.67 g/mol. Its IUPAC name is 5-chloro-N-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline.

Molecular Properties

Compound Name5-chloro-N-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline
PubChem CID126120798
Molecular FormulaC22H20Br2ClNO
Molecular Weight509.67 g/mol
Exact Mass506.96
IUPAC Name5-chloro-N-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline
SMILESCc1ccc(COc2c(Br)cc(CNc3cc(Cl)ccc3C)cc2Br)cc1
InChIInChI=1S/C22H20Br2ClNO/c1-14-3-6-16(7-4-14)13-27-22-19(23)9-17(10-20(22)24)12-26-21-11-18(25)8-5-15(21)2/h3-11,26H,12-13H2,1-2H3
InChIKeyHQJAQQDEGMHYDQ-UHFFFAOYSA-N
XLogP7.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.67
LogP ≤ 57.67
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-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-5-chloro-2-methylaniline
CID 126117954
5-chloro-N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126118360
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-5-chloro-2-methylaniline
CID 126116027
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
3-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126128041
N-[[3-[(4-bromophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline
CID 126127108
N-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126123609
N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 107742064
N-[[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]methyl]-2,5-dimethylaniline
CID 126142554
N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-2,5-dimethylaniline
CID 126127380

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline?
The IUPAC name of 5-chloro-N-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline (CID 126120798) is 5-chloro-N-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline.
What is the SMILES notation for 5-chloro-N-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline?
The canonical SMILES for 5-chloro-N-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline is Cc1ccc(COc2c(Br)cc(CNc3cc(Cl)ccc3C)cc2Br)cc1.
What is the InChIKey of 5-chloro-N-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline?
The InChIKey is HQJAQQDEGMHYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Br2ClNO/c1-14-3-6-16(7-4-14)13-27-22-19(23)9-17(10-20(22)24)12-26-21-11-18(25)8-5-15(21)2/h3-11,26H,12-13H2,1-2H3.
What are the key properties of 5-chloro-N-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline?
5-chloro-N-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline has a molecular weight of 509.67 g/mol, XLogP of 7.67, 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-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline is sourced from PubChem (CID 126120798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).