4-bromo-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]aniline

C20H16Br2ClNO — CID 126212611

IUPAC4-bromo-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]aniline
SMILESClc1cccc(COc2ccc(CNc3ccc(Br)cc3)cc2Br)c1
InChIInChI=1S/C20H16Br2ClNO/c21-16-5-7-18(8-6-16)24-12-14-4-9-20(19(22)11-14)25-13-15-2-1-3-17(23)10-15/h1-11,24H,12-13H2
InChIKeyJBYDJECWLSPCHT-UHFFFAOYSA-N
MW481.62 g/mol
LogP7.06
Rot. Bonds6

About 4-bromo-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]aniline

4-bromo-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]aniline (PubChem CID 126212611) has the molecular formula C20H16Br2ClNO and a molecular weight of 481.62 g/mol. Its IUPAC name is 4-bromo-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]aniline
PubChem CID126212611
Molecular FormulaC20H16Br2ClNO
Molecular Weight481.62 g/mol
Exact Mass478.93
IUPAC Name4-bromo-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]aniline
SMILESClc1cccc(COc2ccc(CNc3ccc(Br)cc3)cc2Br)c1
InChIInChI=1S/C20H16Br2ClNO/c21-16-5-7-18(8-6-16)24-12-14-4-9-20(19(22)11-14)25-13-15-2-1-3-17(23)10-15/h1-11,24H,12-13H2
InChIKeyJBYDJECWLSPCHT-UHFFFAOYSA-N
XLogP7.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.62
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-chloroaniline
CID 126183458
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-fluoroaniline
CID 126211661
N-[[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-ethylaniline
CID 126121126
4-chloro-N-[[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]aniline
CID 126189717
4-bromo-N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66541479
N-[[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-3-methylaniline
CID 126127595
4-bromo-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 126213328
N-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
CID 126128810
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethylaniline
CID 126128844
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-ethylaniline
CID 126127915
N-[[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126118175
2-bromo-1-[(3-chlorophenyl)methoxy]-4-fluorobenzene
CID 28548362

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]aniline?
The IUPAC name of 4-bromo-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]aniline (CID 126212611) is 4-bromo-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]aniline.
What is the SMILES notation for 4-bromo-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]aniline?
The canonical SMILES for 4-bromo-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]aniline is Clc1cccc(COc2ccc(CNc3ccc(Br)cc3)cc2Br)c1.
What is the InChIKey of 4-bromo-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]aniline?
The InChIKey is JBYDJECWLSPCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Br2ClNO/c21-16-5-7-18(8-6-16)24-12-14-4-9-20(19(22)11-14)25-13-15-2-1-3-17(23)10-15/h1-11,24H,12-13H2.
What are the key properties of 4-bromo-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]aniline?
4-bromo-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]aniline has a molecular weight of 481.62 g/mol, XLogP of 7.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]aniline is sourced from PubChem (CID 126212611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).