4-[4-(4-aminophenyl)-2,5-bis(2-methoxyethoxy)phenyl]aniline;1,4-dibromo-2,5-bis(2-methoxyethoxy)benzene

C36H44Br2N2O8 — CID 159188403

IUPAC4-[4-(4-aminophenyl)-2,5-bis(2-methoxyethoxy)phenyl]aniline;1,4-dibromo-2,5-bis(2-methoxyethoxy)benzene
SMILESCOCCOc1cc(-c2ccc(N)cc2)c(OCCOC)cc1-c1ccc(N)cc1.COCCOc1cc(Br)c(OCCOC)cc1Br
InChIInChI=1S/C24H28N2O4.C12H16Br2O4/c1-27-11-13-29-23-15-22(18-5-9-20(26)10-6-18)24(30-14-12-28-2)16-21(23)17-3-7-19(25)8-4-17;1-15-3-5-17-11-7-10(14)12(8-9(11)13)18-6-4-16-2/h3-10,15-16H,11-14,25-26H2,1-2H3;7-8H,3-6H2,1-2H3
InChIKeyKNTWZMFGFUHOEP-UHFFFAOYSA-N
MW792.56 g/mol
LogP7.50
Rot. Bonds18

About 4-[4-(4-aminophenyl)-2,5-bis(2-methoxyethoxy)phenyl]aniline;1,4-dibromo-2,5-bis(2-methoxyethoxy)benzene

4-[4-(4-aminophenyl)-2,5-bis(2-methoxyethoxy)phenyl]aniline;1,4-dibromo-2,5-bis(2-methoxyethoxy)benzene (PubChem CID 159188403) has the molecular formula C36H44Br2N2O8 and a molecular weight of 792.56 g/mol. Its IUPAC name is 4-[4-(4-aminophenyl)-2,5-bis(2-methoxyethoxy)phenyl]aniline;1,4-dibromo-2,5-bis(2-methoxyethoxy)benzene.

Molecular Properties

Compound Name4-[4-(4-aminophenyl)-2,5-bis(2-methoxyethoxy)phenyl]aniline;1,4-dibromo-2,5-bis(2-methoxyethoxy)benzene
PubChem CID159188403
Molecular FormulaC36H44Br2N2O8
Molecular Weight792.56 g/mol
Exact Mass790.15
IUPAC Name4-[4-(4-aminophenyl)-2,5-bis(2-methoxyethoxy)phenyl]aniline;1,4-dibromo-2,5-bis(2-methoxyethoxy)benzene
SMILESCOCCOc1cc(-c2ccc(N)cc2)c(OCCOC)cc1-c1ccc(N)cc1.COCCOc1cc(Br)c(OCCOC)cc1Br
InChIInChI=1S/C24H28N2O4.C12H16Br2O4/c1-27-11-13-29-23-15-22(18-5-9-20(26)10-6-18)24(30-14-12-28-2)16-21(23)17-3-7-19(25)8-4-17;1-15-3-5-17-11-7-10(14)12(8-9(11)13)18-6-4-16-2/h3-10,15-16H,11-14,25-26H2,1-2H3;7-8H,3-6H2,1-2H3
InChIKeyKNTWZMFGFUHOEP-UHFFFAOYSA-N
XLogP7.50
TPSA125.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.56
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(4-aminophenyl)-2,5-bis(3-aminopropoxy)benzoic acid
CID 102321393
1-bromo-4-ethynyl-2,5-bis(2-methoxyethoxy)benzene
CID 89473205
4-(4-aminophenyl)-2-fluoro-5-propoxyaniline
CID 175129917
1,5-dibromo-2-ethoxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene
CID 171472574
1-[3-bromo-4-(2-methoxyethoxy)phenyl]ethanamine
CID 62911727
4-(2-methoxyethoxy)-3-(1-methylpyrazol-4-yl)aniline
CID 165115982
5-bromo-4-[3-(2-methoxyethoxy)propoxy]-2-methylaniline
CID 114048423
3-[2-(2-methoxyethoxy)phenyl]aniline
CID 104660805
1-bromo-2-(3-chloropropoxy)-5-(4-fluorophenyl)-4-methoxybenzene
CID 19375793
5-amino-2-[2-(2-methoxyethoxy)ethoxy]benzenesulfonamide
CID 104560023
1,4-dibromo-2-(2-chloroethoxy)-5-methoxybenzene
CID 11233233
3-bromo-4-(2-methoxyethoxy)benzaldehyde
CID 60698673

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-aminophenyl)-2,5-bis(2-methoxyethoxy)phenyl]aniline;1,4-dibromo-2,5-bis(2-methoxyethoxy)benzene?
The IUPAC name of 4-[4-(4-aminophenyl)-2,5-bis(2-methoxyethoxy)phenyl]aniline;1,4-dibromo-2,5-bis(2-methoxyethoxy)benzene (CID 159188403) is 4-[4-(4-aminophenyl)-2,5-bis(2-methoxyethoxy)phenyl]aniline;1,4-dibromo-2,5-bis(2-methoxyethoxy)benzene.
What is the SMILES notation for 4-[4-(4-aminophenyl)-2,5-bis(2-methoxyethoxy)phenyl]aniline;1,4-dibromo-2,5-bis(2-methoxyethoxy)benzene?
The canonical SMILES for 4-[4-(4-aminophenyl)-2,5-bis(2-methoxyethoxy)phenyl]aniline;1,4-dibromo-2,5-bis(2-methoxyethoxy)benzene is COCCOc1cc(-c2ccc(N)cc2)c(OCCOC)cc1-c1ccc(N)cc1.COCCOc1cc(Br)c(OCCOC)cc1Br.
What is the InChIKey of 4-[4-(4-aminophenyl)-2,5-bis(2-methoxyethoxy)phenyl]aniline;1,4-dibromo-2,5-bis(2-methoxyethoxy)benzene?
The InChIKey is KNTWZMFGFUHOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4.C12H16Br2O4/c1-27-11-13-29-23-15-22(18-5-9-20(26)10-6-18)24(30-14-12-28-2)16-21(23)17-3-7-19(25)8-4-17;1-15-3-5-17-11-7-10(14)12(8-9(11)13)18-6-4-16-2/h3-10,15-16H,11-14,25-26H2,1-2H3;7-8H,3-6H2,1-2H3.
What are the key properties of 4-[4-(4-aminophenyl)-2,5-bis(2-methoxyethoxy)phenyl]aniline;1,4-dibromo-2,5-bis(2-methoxyethoxy)benzene?
4-[4-(4-aminophenyl)-2,5-bis(2-methoxyethoxy)phenyl]aniline;1,4-dibromo-2,5-bis(2-methoxyethoxy)benzene has a molecular weight of 792.56 g/mol, XLogP of 7.50, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-aminophenyl)-2,5-bis(2-methoxyethoxy)phenyl]aniline;1,4-dibromo-2,5-bis(2-methoxyethoxy)benzene is sourced from PubChem (CID 159188403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).