N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-morpholin-4-ylaniline

C25H25BrCl2N2O3 — CID 66543864

IUPACN-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-morpholin-4-ylaniline
SMILESCOc1ccc(Br)c(CNc2ccc(N3CCOCC3)cc2)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H25BrCl2N2O3/c1-31-24-9-8-22(26)21(25(24)33-16-17-2-3-18(27)14-23(17)28)15-29-19-4-6-20(7-5-19)30-10-12-32-13-11-30/h2-9,14,29H,10-13,15-16H2,1H3
InChIKeyYBKHDNPITRVVHV-UHFFFAOYSA-N
MW552.30 g/mol
LogP6.79
Rot. Bonds8

About N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-morpholin-4-ylaniline

N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-morpholin-4-ylaniline (PubChem CID 66543864) has the molecular formula C25H25BrCl2N2O3 and a molecular weight of 552.30 g/mol. Its IUPAC name is N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-morpholin-4-ylaniline.

Molecular Properties

Compound NameN-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-morpholin-4-ylaniline
PubChem CID66543864
Molecular FormulaC25H25BrCl2N2O3
Molecular Weight552.30 g/mol
Exact Mass550.04
IUPAC NameN-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-morpholin-4-ylaniline
SMILESCOc1ccc(Br)c(CNc2ccc(N3CCOCC3)cc2)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H25BrCl2N2O3/c1-31-24-9-8-22(26)21(25(24)33-16-17-2-3-18(27)14-23(17)28)15-29-19-4-6-20(7-5-19)30-10-12-32-13-11-30/h2-9,14,29H,10-13,15-16H2,1H3
InChIKeyYBKHDNPITRVVHV-UHFFFAOYSA-N
XLogP6.79
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.30
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-4-morpholin-4-ylaniline
CID 66543514
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-4-morpholin-4-ylaniline
CID 66543268
N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,4-dimethylaniline
CID 66544347
N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4-dichloroaniline
CID 66543977
N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-chloro-4-morpholin-4-ylaniline
CID 66543495
N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-methylbutan-2-amine
CID 66535949
N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(2-methoxyphenyl)methanamine
CID 66535915
N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,4-dimethylaniline
CID 66544149
4-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 66544348
N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline
CID 66544265
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-4-chloroaniline
CID 66543149
N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methoxyaniline
CID 66543394

Frequently Asked Questions

What is the IUPAC name of N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-morpholin-4-ylaniline?
The IUPAC name of N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-morpholin-4-ylaniline (CID 66543864) is N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-morpholin-4-ylaniline.
What is the SMILES notation for N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-morpholin-4-ylaniline?
The canonical SMILES for N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-morpholin-4-ylaniline is COc1ccc(Br)c(CNc2ccc(N3CCOCC3)cc2)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-morpholin-4-ylaniline?
The InChIKey is YBKHDNPITRVVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrCl2N2O3/c1-31-24-9-8-22(26)21(25(24)33-16-17-2-3-18(27)14-23(17)28)15-29-19-4-6-20(7-5-19)30-10-12-32-13-11-30/h2-9,14,29H,10-13,15-16H2,1H3.
What are the key properties of N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-morpholin-4-ylaniline?
N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-morpholin-4-ylaniline has a molecular weight of 552.30 g/mol, XLogP of 6.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-morpholin-4-ylaniline is sourced from PubChem (CID 66543864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).