N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methoxyaniline

C22H21BrClNO3 — CID 66543394

IUPACN-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methoxyaniline
SMILESCOc1ccc(NCc2c(Br)ccc(OC)c2OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H21BrClNO3/c1-26-18-9-7-17(8-10-18)25-13-19-20(23)11-12-21(27-2)22(19)28-14-15-3-5-16(24)6-4-15/h3-12,25H,13-14H2,1-2H3
InChIKeyLXPILNJFJVGOKE-UHFFFAOYSA-N
MW462.77 g/mol
LogP6.31
Rot. Bonds8

About N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methoxyaniline

N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methoxyaniline (PubChem CID 66543394) has the molecular formula C22H21BrClNO3 and a molecular weight of 462.77 g/mol. Its IUPAC name is N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methoxyaniline
PubChem CID66543394
Molecular FormulaC22H21BrClNO3
Molecular Weight462.77 g/mol
Exact Mass461.04
IUPAC NameN-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methoxyaniline
SMILESCOc1ccc(NCc2c(Br)ccc(OC)c2OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H21BrClNO3/c1-26-18-9-7-17(8-10-18)25-13-19-20(23)11-12-21(27-2)22(19)28-14-15-3-5-16(24)6-4-15/h3-12,25H,13-14H2,1-2H3
InChIKeyLXPILNJFJVGOKE-UHFFFAOYSA-N
XLogP6.31
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.77
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-4-chloroaniline
CID 66543149
N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 66535976
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-3,5-dichloroaniline
CID 66543309
N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline
CID 66544265
N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-fluoroaniline
CID 66543744
2-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethanol
CID 66536094
3-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 66544417
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-2,5-dichloroaniline
CID 66543312
4-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]benzoic acid
CID 66543621
5-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66543949
N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,4-dimethylaniline
CID 66544347
N-[4-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]phenyl]acetamide
CID 66544074

Frequently Asked Questions

What is the IUPAC name of N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methoxyaniline?
The IUPAC name of N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methoxyaniline (CID 66543394) is N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methoxyaniline.
What is the SMILES notation for N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methoxyaniline?
The canonical SMILES for N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methoxyaniline is COc1ccc(NCc2c(Br)ccc(OC)c2OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methoxyaniline?
The InChIKey is LXPILNJFJVGOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrClNO3/c1-26-18-9-7-17(8-10-18)25-13-19-20(23)11-12-21(27-2)22(19)28-14-15-3-5-16(24)6-4-15/h3-12,25H,13-14H2,1-2H3.
What are the key properties of N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methoxyaniline?
N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methoxyaniline has a molecular weight of 462.77 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methoxyaniline is sourced from PubChem (CID 66543394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).