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

C20H16BrCl2NO — CID 126183458

IUPACN-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-chloroaniline
SMILESClc1ccc(NCc2ccc(OCc3cccc(Cl)c3)c(Br)c2)cc1
InChIInChI=1S/C20H16BrCl2NO/c21-19-11-14(12-24-18-7-5-16(22)6-8-18)4-9-20(19)25-13-15-2-1-3-17(23)10-15/h1-11,24H,12-13H2
InChIKeyCZUDLEWEDYGLEJ-UHFFFAOYSA-N
MW437.16 g/mol
LogP6.95
Rot. Bonds6

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

N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-chloroaniline (PubChem CID 126183458) has the molecular formula C20H16BrCl2NO and a molecular weight of 437.16 g/mol. Its IUPAC name is N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-chloroaniline.

Molecular Properties

Compound NameN-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-chloroaniline
PubChem CID126183458
Molecular FormulaC20H16BrCl2NO
Molecular Weight437.16 g/mol
Exact Mass434.98
IUPAC NameN-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-chloroaniline
SMILESClc1ccc(NCc2ccc(OCc3cccc(Cl)c3)c(Br)c2)cc1
InChIInChI=1S/C20H16BrCl2NO/c21-19-11-14(12-24-18-7-5-16(22)6-8-18)4-9-20(19)25-13-15-2-1-3-17(23)10-15/h1-11,24H,12-13H2
InChIKeyCZUDLEWEDYGLEJ-UHFFFAOYSA-N
XLogP6.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.16
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]aniline
CID 126212611
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-fluoroaniline
CID 126211661
4-chloro-N-[[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]aniline
CID 126189717
N-[[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-ethylaniline
CID 126121126
4-chloro-N-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 3875368
N-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-chloroaniline
CID 126184947
N-[[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-3-methylaniline
CID 126127595
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-ethylaniline
CID 126127915
1-[3-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylmethanamine
CID 62459792
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126116306
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethylaniline
CID 126128844
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methyl]aniline
CID 126121688

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-chloroaniline?
The IUPAC name of N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-chloroaniline (CID 126183458) is N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-chloroaniline.
What is the SMILES notation for N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-chloroaniline?
The canonical SMILES for N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-chloroaniline is Clc1ccc(NCc2ccc(OCc3cccc(Cl)c3)c(Br)c2)cc1.
What is the InChIKey of N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-chloroaniline?
The InChIKey is CZUDLEWEDYGLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrCl2NO/c21-19-11-14(12-24-18-7-5-16(22)6-8-18)4-9-20(19)25-13-15-2-1-3-17(23)10-15/h1-11,24H,12-13H2.
What are the key properties of N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-chloroaniline?
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-chloroaniline has a molecular weight of 437.16 g/mol, XLogP of 6.95, 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-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-chloroaniline is sourced from PubChem (CID 126183458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).