4-[3,5-bis(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-[1,1-bis[4-(4-aminophenoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]aniline;4-[3,5-bis(2,4-diaminophenoxy)phenoxy]benzene-1,3-diamine;4-[4-[2-[4-[1,1-bis[4-(2,4-diaminophenoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]benzene-1,3-diamine

C142H134N18O12 — CID 162254999

IUPAC4-[3,5-bis(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-[1,1-bis[4-(4-aminophenoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]aniline;4-[3,5-bis(2,4-diaminophenoxy)phenoxy]benzene-1,3-diamine;4-[4-[2-[4-[1,1-bis[4-(2,4-diaminophenoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]benzene-1,3-diamine
SMILESCC(C)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(C(C)(c2ccc(Oc3ccc(N)cc3)cc2)c2ccc(Oc3ccc(N)cc3)cc2)cc1.CC(C)(c1ccc(Oc2ccc(N)cc2N)cc1)c1ccc(C(C)(c2ccc(Oc3ccc(N)cc3N)cc2)c2ccc(Oc3ccc(N)cc3N)cc2)cc1.Nc1ccc(Oc2cc(Oc3ccc(N)cc3)cc(Oc3ccc(N)cc3)c2)cc1.Nc1ccc(Oc2cc(Oc3ccc(N)cc3N)cc(Oc3ccc(N)cc3N)c2)c(N)c1
InChIInChI=1S/C47H46N6O3.C47H43N3O3.C24H24N6O3.C24H21N3O3/c1-46(2,30-8-17-37(18-9-30)54-43-23-14-34(48)26-40(43)51)29-4-6-31(7-5-29)47(3,32-10-19-38(20-11-32)55-44-24-15-35(49)27-41(44)52)33-12-21-39(22-13-33)56-45-25-16-36(50)28-42(45)53;1-46(2,33-8-20-40(21-9-33)51-43-26-14-37(48)15-27-43)32-4-6-34(7-5-32)47(3,35-10-22-41(23-11-35)52-44-28-16-38(49)17-29-44)36-12-24-42(25-13-36)53-45-30-18-39(50)19-31-45;25-13-1-4-22(19(28)7-13)31-16-10-17(32-23-5-2-14(26)8-20(23)29)12-18(11-16)33-24-6-3-15(27)9-21(24)30;25-16-1-7-19(8-2-16)28-22-13-23(29-20-9-3-17(26)4-10-20)15-24(14-22)30-21-11-5-18(27)6-12-21/h4-28H,48-53H2,1-3H3;4-31H,48-50H2,1-3H3;1-12H,25-30H2;1-15H,25-27H2
InChIKeyZYMCELHYJCLBFX-UHFFFAOYSA-N
MW2284.75 g/mol
LogP32.09
Rot. Bonds34

About 4-[3,5-bis(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-[1,1-bis[4-(4-aminophenoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]aniline;4-[3,5-bis(2,4-diaminophenoxy)phenoxy]benzene-1,3-diamine;4-[4-[2-[4-[1,1-bis[4-(2,4-diaminophenoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]benzene-1,3-diamine

4-[3,5-bis(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-[1,1-bis[4-(4-aminophenoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]aniline;4-[3,5-bis(2,4-diaminophenoxy)phenoxy]benzene-1,3-diamine;4-[4-[2-[4-[1,1-bis[4-(2,4-diaminophenoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]benzene-1,3-diamine (PubChem CID 162254999) has the molecular formula C142H134N18O12 and a molecular weight of 2284.75 g/mol. Its IUPAC name is 4-[3,5-bis(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-[1,1-bis[4-(4-aminophenoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]aniline;4-[3,5-bis(2,4-diaminophenoxy)phenoxy]benzene-1,3-diamine;4-[4-[2-[4-[1,1-bis[4-(2,4-diaminophenoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]benzene-1,3-diamine.

Molecular Properties

Compound Name4-[3,5-bis(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-[1,1-bis[4-(4-aminophenoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]aniline;4-[3,5-bis(2,4-diaminophenoxy)phenoxy]benzene-1,3-diamine;4-[4-[2-[4-[1,1-bis[4-(2,4-diaminophenoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]benzene-1,3-diamine
PubChem CID162254999
Molecular FormulaC142H134N18O12
Molecular Weight2284.75 g/mol
Exact Mass2283.04
IUPAC Name4-[3,5-bis(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-[1,1-bis[4-(4-aminophenoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]aniline;4-[3,5-bis(2,4-diaminophenoxy)phenoxy]benzene-1,3-diamine;4-[4-[2-[4-[1,1-bis[4-(2,4-diaminophenoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]benzene-1,3-diamine
SMILESCC(C)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(C(C)(c2ccc(Oc3ccc(N)cc3)cc2)c2ccc(Oc3ccc(N)cc3)cc2)cc1.CC(C)(c1ccc(Oc2ccc(N)cc2N)cc1)c1ccc(C(C)(c2ccc(Oc3ccc(N)cc3N)cc2)c2ccc(Oc3ccc(N)cc3N)cc2)cc1.Nc1ccc(Oc2cc(Oc3ccc(N)cc3)cc(Oc3ccc(N)cc3)c2)cc1.Nc1ccc(Oc2cc(Oc3ccc(N)cc3N)cc(Oc3ccc(N)cc3N)c2)c(N)c1
InChIInChI=1S/C47H46N6O3.C47H43N3O3.C24H24N6O3.C24H21N3O3/c1-46(2,30-8-17-37(18-9-30)54-43-23-14-34(48)26-40(43)51)29-4-6-31(7-5-29)47(3,32-10-19-38(20-11-32)55-44-24-15-35(49)27-41(44)52)33-12-21-39(22-13-33)56-45-25-16-36(50)28-42(45)53;1-46(2,33-8-20-40(21-9-33)51-43-26-14-37(48)15-27-43)32-4-6-34(7-5-32)47(3,35-10-22-41(23-11-35)52-44-28-16-38(49)17-29-44)36-12-24-42(25-13-36)53-45-30-18-39(50)19-31-45;25-13-1-4-22(19(28)7-13)31-16-10-17(32-23-5-2-14(26)8-20(23)29)12-18(11-16)33-24-6-3-15(27)9-21(24)30;25-16-1-7-19(8-2-16)28-22-13-23(29-20-9-3-17(26)4-10-20)15-24(14-22)30-21-11-5-18(27)6-12-21/h4-28H,48-53H2,1-3H3;4-31H,48-50H2,1-3H3;1-12H,25-30H2;1-15H,25-27H2
InChIKeyZYMCELHYJCLBFX-UHFFFAOYSA-N
XLogP32.09
TPSA579.12 Ų
H-Bond Donors18
H-Bond Acceptors30
Rotatable Bonds34
Heavy Atoms172
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002284.75
LogP ≤ 532.09
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 4-[3,5-bis(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-[1,1-bis[4-(4-aminophenoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]aniline;4-[3,5-bis(2,4-diaminophenoxy)phenoxy]benzene-1,3-diamine;4-[4-[2-[4-[1,1-bis[4-(2,4-diaminophenoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]benzene-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-[1,1-bis[4-(4-aminophenoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]aniline;4-[3,5-bis(2,4-diaminophenoxy)phenoxy]benzene-1,3-diamine;4-[4-[2-[4-[1,1-bis[4-(2,4-diaminophenoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]benzene-1,3-diamine?
The IUPAC name of 4-[3,5-bis(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-[1,1-bis[4-(4-aminophenoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]aniline;4-[3,5-bis(2,4-diaminophenoxy)phenoxy]benzene-1,3-diamine;4-[4-[2-[4-[1,1-bis[4-(2,4-diaminophenoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]benzene-1,3-diamine (CID 162254999) is 4-[3,5-bis(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-[1,1-bis[4-(4-aminophenoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]aniline;4-[3,5-bis(2,4-diaminophenoxy)phenoxy]benzene-1,3-diamine;4-[4-[2-[4-[1,1-bis[4-(2,4-diaminophenoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]benzene-1,3-diamine.
What is the SMILES notation for 4-[3,5-bis(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-[1,1-bis[4-(4-aminophenoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]aniline;4-[3,5-bis(2,4-diaminophenoxy)phenoxy]benzene-1,3-diamine;4-[4-[2-[4-[1,1-bis[4-(2,4-diaminophenoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]benzene-1,3-diamine?
The canonical SMILES for 4-[3,5-bis(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-[1,1-bis[4-(4-aminophenoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]aniline;4-[3,5-bis(2,4-diaminophenoxy)phenoxy]benzene-1,3-diamine;4-[4-[2-[4-[1,1-bis[4-(2,4-diaminophenoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]benzene-1,3-diamine is CC(C)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(C(C)(c2ccc(Oc3ccc(N)cc3)cc2)c2ccc(Oc3ccc(N)cc3)cc2)cc1.CC(C)(c1ccc(Oc2ccc(N)cc2N)cc1)c1ccc(C(C)(c2ccc(Oc3ccc(N)cc3N)cc2)c2ccc(Oc3ccc(N)cc3N)cc2)cc1.Nc1ccc(Oc2cc(Oc3ccc(N)cc3)cc(Oc3ccc(N)cc3)c2)cc1.Nc1ccc(Oc2cc(Oc3ccc(N)cc3N)cc(Oc3ccc(N)cc3N)c2)c(N)c1.
What is the InChIKey of 4-[3,5-bis(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-[1,1-bis[4-(4-aminophenoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]aniline;4-[3,5-bis(2,4-diaminophenoxy)phenoxy]benzene-1,3-diamine;4-[4-[2-[4-[1,1-bis[4-(2,4-diaminophenoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]benzene-1,3-diamine?
The InChIKey is ZYMCELHYJCLBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46N6O3.C47H43N3O3.C24H24N6O3.C24H21N3O3/c1-46(2,30-8-17-37(18-9-30)54-43-23-14-34(48)26-40(43)51)29-4-6-31(7-5-29)47(3,32-10-19-38(20-11-32)55-44-24-15-35(49)27-41(44)52)33-12-21-39(22-13-33)56-45-25-16-36(50)28-42(45)53;1-46(2,33-8-20-40(21-9-33)51-43-26-14-37(48)15-27-43)32-4-6-34(7-5-32)47(3,35-10-22-41(23-11-35)52-44-28-16-38(49)17-29-44)36-12-24-42(25-13-36)53-45-30-18-39(50)19-31-45;25-13-1-4-22(19(28)7-13)31-16-10-17(32-23-5-2-14(26)8-20(23)29)12-18(11-16)33-24-6-3-15(27)9-21(24)30;25-16-1-7-19(8-2-16)28-22-13-23(29-20-9-3-17(26)4-10-20)15-24(14-22)30-21-11-5-18(27)6-12-21/h4-28H,48-53H2,1-3H3;4-31H,48-50H2,1-3H3;1-12H,25-30H2;1-15H,25-27H2.
What are the key properties of 4-[3,5-bis(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-[1,1-bis[4-(4-aminophenoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]aniline;4-[3,5-bis(2,4-diaminophenoxy)phenoxy]benzene-1,3-diamine;4-[4-[2-[4-[1,1-bis[4-(2,4-diaminophenoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]benzene-1,3-diamine?
4-[3,5-bis(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-[1,1-bis[4-(4-aminophenoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]aniline;4-[3,5-bis(2,4-diaminophenoxy)phenoxy]benzene-1,3-diamine;4-[4-[2-[4-[1,1-bis[4-(2,4-diaminophenoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]benzene-1,3-diamine has a molecular weight of 2284.75 g/mol, XLogP of 32.09, 34 rotatable bonds, 18 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-[1,1-bis[4-(4-aminophenoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]aniline;4-[3,5-bis(2,4-diaminophenoxy)phenoxy]benzene-1,3-diamine;4-[4-[2-[4-[1,1-bis[4-(2,4-diaminophenoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]benzene-1,3-diamine is sourced from PubChem (CID 162254999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).