4-bromo-N-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]aniline

C20H16Br3NO — CID 126212525

IUPAC4-bromo-N-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]aniline
SMILESBrc1ccc(COc2ccc(Br)cc2CNc2ccc(Br)cc2)cc1
InChIInChI=1S/C20H16Br3NO/c21-16-3-1-14(2-4-16)13-25-20-10-7-18(23)11-15(20)12-24-19-8-5-17(22)6-9-19/h1-11,24H,12-13H2
InChIKeyUDQDGLWBBBUCMS-UHFFFAOYSA-N
MW526.07 g/mol
LogP7.17
Rot. Bonds6

About 4-bromo-N-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]aniline

4-bromo-N-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]aniline (PubChem CID 126212525) has the molecular formula C20H16Br3NO and a molecular weight of 526.07 g/mol. Its IUPAC name is 4-bromo-N-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]aniline
PubChem CID126212525
Molecular FormulaC20H16Br3NO
Molecular Weight526.07 g/mol
Exact Mass522.88
IUPAC Name4-bromo-N-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]aniline
SMILESBrc1ccc(COc2ccc(Br)cc2CNc2ccc(Br)cc2)cc1
InChIInChI=1S/C20H16Br3NO/c21-16-3-1-14(2-4-16)13-25-20-10-7-18(23)11-15(20)12-24-19-8-5-17(22)6-9-19/h1-11,24H,12-13H2
InChIKeyUDQDGLWBBBUCMS-UHFFFAOYSA-N
XLogP7.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.07
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
CID 126118057
N-[[2-[(4-bromophenyl)methoxy]-5-chlorophenyl]methyl]aniline
CID 126116599
N-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]-2,5-dimethylaniline
CID 126140521
N-[(5-bromo-2-propoxyphenyl)methyl]-4-methylaniline
CID 43765740
1-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]-N-methylmethanamine
CID 60881982
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-chloroaniline
CID 126187569
1-[2-[(4-bromophenyl)methoxy]-5-methylphenyl]-N-methylmethanamine
CID 63323232
N-[[5-bromo-2-(pyridin-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63057171
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine
CID 17055271
4-bromo-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]aniline
CID 66542085
[4-[[4-bromo-2-(hydroxymethyl)phenoxy]methyl]phenyl]methanol
CID 112630832
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine
CID 17057861

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]aniline?
The IUPAC name of 4-bromo-N-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]aniline (CID 126212525) is 4-bromo-N-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]aniline.
What is the SMILES notation for 4-bromo-N-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]aniline?
The canonical SMILES for 4-bromo-N-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]aniline is Brc1ccc(COc2ccc(Br)cc2CNc2ccc(Br)cc2)cc1.
What is the InChIKey of 4-bromo-N-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]aniline?
The InChIKey is UDQDGLWBBBUCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Br3NO/c21-16-3-1-14(2-4-16)13-25-20-10-7-18(23)11-15(20)12-24-19-8-5-17(22)6-9-19/h1-11,24H,12-13H2.
What are the key properties of 4-bromo-N-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]aniline?
4-bromo-N-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]aniline has a molecular weight of 526.07 g/mol, XLogP of 7.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]aniline is sourced from PubChem (CID 126212525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).