3-[4-[5-[4-(3-aminophenoxy)-3,5-dimethylphenyl]-2-[4-(3-aminophenoxy)-3-methylphenyl]-5-[4-(3-aminophenoxy)phenyl]hexan-2-yl]phenoxy]aniline

C57H56N4O4 — CID 57125652

IUPAC3-[4-[5-[4-(3-aminophenoxy)-3,5-dimethylphenyl]-2-[4-(3-aminophenoxy)-3-methylphenyl]-5-[4-(3-aminophenoxy)phenyl]hexan-2-yl]phenoxy]aniline
SMILESCc1cc(C(C)(CCC(C)(c2ccc(Oc3cccc(N)c3)cc2)c2cc(C)c(Oc3cccc(N)c3)c(C)c2)c2ccc(Oc3cccc(N)c3)cc2)ccc1Oc1cccc(N)c1
InChIInChI=1S/C57H56N4O4/c1-37-30-42(22-27-54(37)64-52-16-8-12-46(60)35-52)56(4,40-18-23-48(24-19-40)62-50-14-6-10-44(58)33-50)28-29-57(5,41-20-25-49(26-21-41)63-51-15-7-11-45(59)34-51)43-31-38(2)55(39(3)32-43)65-53-17-9-13-47(61)36-53/h6-27,30-36H,28-29,58-61H2,1-5H3
InChIKeyJEOZEVREDISTIV-UHFFFAOYSA-N
MW861.10 g/mol
LogP14.20
Rot. Bonds15

About 3-[4-[5-[4-(3-aminophenoxy)-3,5-dimethylphenyl]-2-[4-(3-aminophenoxy)-3-methylphenyl]-5-[4-(3-aminophenoxy)phenyl]hexan-2-yl]phenoxy]aniline

3-[4-[5-[4-(3-aminophenoxy)-3,5-dimethylphenyl]-2-[4-(3-aminophenoxy)-3-methylphenyl]-5-[4-(3-aminophenoxy)phenyl]hexan-2-yl]phenoxy]aniline (PubChem CID 57125652) has the molecular formula C57H56N4O4 and a molecular weight of 861.10 g/mol. Its IUPAC name is 3-[4-[5-[4-(3-aminophenoxy)-3,5-dimethylphenyl]-2-[4-(3-aminophenoxy)-3-methylphenyl]-5-[4-(3-aminophenoxy)phenyl]hexan-2-yl]phenoxy]aniline.

Molecular Properties

Compound Name3-[4-[5-[4-(3-aminophenoxy)-3,5-dimethylphenyl]-2-[4-(3-aminophenoxy)-3-methylphenyl]-5-[4-(3-aminophenoxy)phenyl]hexan-2-yl]phenoxy]aniline
PubChem CID57125652
Molecular FormulaC57H56N4O4
Molecular Weight861.10 g/mol
Exact Mass860.43
IUPAC Name3-[4-[5-[4-(3-aminophenoxy)-3,5-dimethylphenyl]-2-[4-(3-aminophenoxy)-3-methylphenyl]-5-[4-(3-aminophenoxy)phenyl]hexan-2-yl]phenoxy]aniline
SMILESCc1cc(C(C)(CCC(C)(c2ccc(Oc3cccc(N)c3)cc2)c2cc(C)c(Oc3cccc(N)c3)c(C)c2)c2ccc(Oc3cccc(N)c3)cc2)ccc1Oc1cccc(N)c1
InChIInChI=1S/C57H56N4O4/c1-37-30-42(22-27-54(37)64-52-16-8-12-46(60)35-52)56(4,40-18-23-48(24-19-40)62-50-14-6-10-44(58)33-50)28-29-57(5,41-20-25-49(26-21-41)63-51-15-7-11-45(59)34-51)43-31-38(2)55(39(3)32-43)65-53-17-9-13-47(61)36-53/h6-27,30-36H,28-29,58-61H2,1-5H3
InChIKeyJEOZEVREDISTIV-UHFFFAOYSA-N
XLogP14.20
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.10
LogP ≤ 514.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[4-[5-[4-(3-aminophenoxy)-3,5-dimethylphenyl]-2-[4-(3-aminophenoxy)-3-methylphenyl]-5-[4-(3-aminophenoxy)phenyl]hexan-2-yl]phenoxy]aniline with MolForge

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Related Compounds

3-[4-[2-[4-[2-[4-(3-aminophenoxy)-3,5-dimethylphenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]aniline
CID 22402603
3-[4-[4-(3-aminophenoxy)-3,5-dimethylphenyl]phenoxy]aniline
CID 18517163
3-[3-[4-[4-[4-[4-[3-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline
CID 22338635
3-[4-[2-[2-[4-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]aniline
CID 22338564
3-[4-[4-[2-[2-[4-[4-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline
CID 22338441
3-[2-[4-[3-[2-[3-[4-[2-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline
CID 22338477
3-[4-[4-(3-tert-butylphenoxy)phenyl]phenoxy]aniline
CID 143534956
3-[4-(4-aminophenoxy)phenoxy]aniline
CID 22184043
4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-methylaniline
CID 57004671
3-[4-(3-aminophenoxy)naphthalen-1-yl]oxyaniline
CID 66887751
4-(3-aminophenoxy)-3,5-dimethylbenzamide
CID 80751978
3-[2-(3-phenoxyphenoxy)phenoxy]aniline
CID 141038666

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[4-(3-aminophenoxy)-3,5-dimethylphenyl]-2-[4-(3-aminophenoxy)-3-methylphenyl]-5-[4-(3-aminophenoxy)phenyl]hexan-2-yl]phenoxy]aniline?
The IUPAC name of 3-[4-[5-[4-(3-aminophenoxy)-3,5-dimethylphenyl]-2-[4-(3-aminophenoxy)-3-methylphenyl]-5-[4-(3-aminophenoxy)phenyl]hexan-2-yl]phenoxy]aniline (CID 57125652) is 3-[4-[5-[4-(3-aminophenoxy)-3,5-dimethylphenyl]-2-[4-(3-aminophenoxy)-3-methylphenyl]-5-[4-(3-aminophenoxy)phenyl]hexan-2-yl]phenoxy]aniline.
What is the SMILES notation for 3-[4-[5-[4-(3-aminophenoxy)-3,5-dimethylphenyl]-2-[4-(3-aminophenoxy)-3-methylphenyl]-5-[4-(3-aminophenoxy)phenyl]hexan-2-yl]phenoxy]aniline?
The canonical SMILES for 3-[4-[5-[4-(3-aminophenoxy)-3,5-dimethylphenyl]-2-[4-(3-aminophenoxy)-3-methylphenyl]-5-[4-(3-aminophenoxy)phenyl]hexan-2-yl]phenoxy]aniline is Cc1cc(C(C)(CCC(C)(c2ccc(Oc3cccc(N)c3)cc2)c2cc(C)c(Oc3cccc(N)c3)c(C)c2)c2ccc(Oc3cccc(N)c3)cc2)ccc1Oc1cccc(N)c1.
What is the InChIKey of 3-[4-[5-[4-(3-aminophenoxy)-3,5-dimethylphenyl]-2-[4-(3-aminophenoxy)-3-methylphenyl]-5-[4-(3-aminophenoxy)phenyl]hexan-2-yl]phenoxy]aniline?
The InChIKey is JEOZEVREDISTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H56N4O4/c1-37-30-42(22-27-54(37)64-52-16-8-12-46(60)35-52)56(4,40-18-23-48(24-19-40)62-50-14-6-10-44(58)33-50)28-29-57(5,41-20-25-49(26-21-41)63-51-15-7-11-45(59)34-51)43-31-38(2)55(39(3)32-43)65-53-17-9-13-47(61)36-53/h6-27,30-36H,28-29,58-61H2,1-5H3.
What are the key properties of 3-[4-[5-[4-(3-aminophenoxy)-3,5-dimethylphenyl]-2-[4-(3-aminophenoxy)-3-methylphenyl]-5-[4-(3-aminophenoxy)phenyl]hexan-2-yl]phenoxy]aniline?
3-[4-[5-[4-(3-aminophenoxy)-3,5-dimethylphenyl]-2-[4-(3-aminophenoxy)-3-methylphenyl]-5-[4-(3-aminophenoxy)phenyl]hexan-2-yl]phenoxy]aniline has a molecular weight of 861.10 g/mol, XLogP of 14.20, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[4-(3-aminophenoxy)-3,5-dimethylphenyl]-2-[4-(3-aminophenoxy)-3-methylphenyl]-5-[4-(3-aminophenoxy)phenyl]hexan-2-yl]phenoxy]aniline is sourced from PubChem (CID 57125652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).