N-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline

C22H21Br2NO — CID 126128810

IUPACN-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
SMILESCc1ccc(NCc2ccc(OCc3ccc(Br)cc3)c(Br)c2)cc1C
InChIInChI=1S/C22H21Br2NO/c1-15-3-9-20(11-16(15)2)25-13-18-6-10-22(21(24)12-18)26-14-17-4-7-19(23)8-5-17/h3-12,25H,13-14H2,1-2H3
InChIKeyZVKVJZROYUKTKD-UHFFFAOYSA-N
MW475.22 g/mol
LogP7.02
Rot. Bonds6

About N-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline

N-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline (PubChem CID 126128810) has the molecular formula C22H21Br2NO and a molecular weight of 475.22 g/mol. Its IUPAC name is N-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline.

Molecular Properties

Compound NameN-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
PubChem CID126128810
Molecular FormulaC22H21Br2NO
Molecular Weight475.22 g/mol
Exact Mass473.00
IUPAC NameN-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
SMILESCc1ccc(NCc2ccc(OCc3ccc(Br)cc3)c(Br)c2)cc1C
InChIInChI=1S/C22H21Br2NO/c1-15-3-9-20(11-16(15)2)25-13-18-6-10-22(21(24)12-18)26-14-17-4-7-19(23)8-5-17/h3-12,25H,13-14H2,1-2H3
InChIKeyZVKVJZROYUKTKD-UHFFFAOYSA-N
XLogP7.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.22
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
CID 126119216
N-[[4-[(4-bromophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
CID 126125185
N-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methyl]-2,5-dimethylaniline
CID 126127091
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
CID 126128389
N-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methyl]-2,4-dimethylaniline
CID 126120045
4-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]aniline
CID 43229311
4-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylaniline
CID 993814
4-bromo-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]aniline
CID 126212611
2-[2-bromo-4-[(3,4-dimethylanilino)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 3575641
3-bromo-N-[(3-chloro-4-methylphenyl)methyl]-4-methoxyaniline
CID 106816897
N-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
CID 126125583
4-bromo-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 126213328

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline?
The IUPAC name of N-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline (CID 126128810) is N-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline.
What is the SMILES notation for N-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline?
The canonical SMILES for N-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline is Cc1ccc(NCc2ccc(OCc3ccc(Br)cc3)c(Br)c2)cc1C.
What is the InChIKey of N-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline?
The InChIKey is ZVKVJZROYUKTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Br2NO/c1-15-3-9-20(11-16(15)2)25-13-18-6-10-22(21(24)12-18)26-14-17-4-7-19(23)8-5-17/h3-12,25H,13-14H2,1-2H3.
What are the key properties of N-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline?
N-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline has a molecular weight of 475.22 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline is sourced from PubChem (CID 126128810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).