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

C21H19Br2NO — CID 126123365

IUPACN-[[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
SMILESCc1ccc(COc2c(Br)cc(Br)cc2CNc2ccccc2)cc1
InChIInChI=1S/C21H19Br2NO/c1-15-7-9-16(10-8-15)14-25-21-17(11-18(22)12-20(21)23)13-24-19-5-3-2-4-6-19/h2-12,24H,13-14H2,1H3
InChIKeyKLRCAVVVPJHZGB-UHFFFAOYSA-N
MW461.20 g/mol
LogP6.71
Rot. Bonds6

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

N-[[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]aniline (PubChem CID 126123365) has the molecular formula C21H19Br2NO and a molecular weight of 461.20 g/mol. Its IUPAC name is N-[[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]aniline.

Molecular Properties

Compound NameN-[[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
PubChem CID126123365
Molecular FormulaC21H19Br2NO
Molecular Weight461.20 g/mol
Exact Mass458.98
IUPAC NameN-[[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
SMILESCc1ccc(COc2c(Br)cc(Br)cc2CNc2ccccc2)cc1
InChIInChI=1S/C21H19Br2NO/c1-15-7-9-16(10-8-15)14-25-21-17(11-18(22)12-20(21)23)13-24-19-5-3-2-4-6-19/h2-12,24H,13-14H2,1H3
InChIKeyKLRCAVVVPJHZGB-UHFFFAOYSA-N
XLogP6.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.20
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3,5-dibromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 126127942
N-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methyl]-4-methylaniline
CID 126126542
N-[[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2,5-dimethylaniline
CID 126127146
N-[[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2,4-dimethylaniline
CID 126118815
3,4-dichloro-N-[[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]aniline
CID 126209958
N-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methyl]aniline
CID 126122407
N-[[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]methyl]-2,5-dimethylaniline
CID 126142554
N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methylaniline
CID 126125683
1-(3,5-dibromo-2-ethoxyphenyl)-N-phenylmethoxymethanamine
CID 82710582
N-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-methylaniline
CID 126118689
N-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline
CID 126124844
N-[(E)-(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-2-(4-methylphenyl)acetamide
CID 126367701

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]aniline?
The IUPAC name of N-[[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]aniline (CID 126123365) is N-[[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]aniline.
What is the SMILES notation for N-[[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]aniline?
The canonical SMILES for N-[[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]aniline is Cc1ccc(COc2c(Br)cc(Br)cc2CNc2ccccc2)cc1.
What is the InChIKey of N-[[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]aniline?
The InChIKey is KLRCAVVVPJHZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Br2NO/c1-15-7-9-16(10-8-15)14-25-21-17(11-18(22)12-20(21)23)13-24-19-5-3-2-4-6-19/h2-12,24H,13-14H2,1H3.
What are the key properties of N-[[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]aniline?
N-[[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]aniline has a molecular weight of 461.20 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]aniline is sourced from PubChem (CID 126123365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).