4-[3-[2,3-bis(2,4-diaminophenoxy)phenoxy]-2-(2,4-diaminophenoxy)phenoxy]benzene-1,3-diamine

C36H34N8O5 — CID 174723644

IUPAC4-[3-[2,3-bis(2,4-diaminophenoxy)phenoxy]-2-(2,4-diaminophenoxy)phenoxy]benzene-1,3-diamine
SMILESNc1ccc(Oc2cccc(Oc3cccc(Oc4ccc(N)cc4N)c3Oc3ccc(N)cc3N)c2Oc2ccc(N)cc2N)c(N)c1
InChIInChI=1S/C36H34N8O5/c37-19-7-11-27(23(41)15-19)45-31-3-1-5-33(35(31)48-29-13-9-21(39)17-25(29)43)47-34-6-2-4-32(46-28-12-8-20(38)16-24(28)42)36(34)49-30-14-10-22(40)18-26(30)44/h1-18H,37-44H2
InChIKeyMIMBZUQYRZVOSM-UHFFFAOYSA-N
MW658.72 g/mol
LogP7.31
Rot. Bonds10

About 4-[3-[2,3-bis(2,4-diaminophenoxy)phenoxy]-2-(2,4-diaminophenoxy)phenoxy]benzene-1,3-diamine

4-[3-[2,3-bis(2,4-diaminophenoxy)phenoxy]-2-(2,4-diaminophenoxy)phenoxy]benzene-1,3-diamine (PubChem CID 174723644) has the molecular formula C36H34N8O5 and a molecular weight of 658.72 g/mol. Its IUPAC name is 4-[3-[2,3-bis(2,4-diaminophenoxy)phenoxy]-2-(2,4-diaminophenoxy)phenoxy]benzene-1,3-diamine.

Molecular Properties

Compound Name4-[3-[2,3-bis(2,4-diaminophenoxy)phenoxy]-2-(2,4-diaminophenoxy)phenoxy]benzene-1,3-diamine
PubChem CID174723644
Molecular FormulaC36H34N8O5
Molecular Weight658.72 g/mol
Exact Mass658.27
IUPAC Name4-[3-[2,3-bis(2,4-diaminophenoxy)phenoxy]-2-(2,4-diaminophenoxy)phenoxy]benzene-1,3-diamine
SMILESNc1ccc(Oc2cccc(Oc3cccc(Oc4ccc(N)cc4N)c3Oc3ccc(N)cc3N)c2Oc2ccc(N)cc2N)c(N)c1
InChIInChI=1S/C36H34N8O5/c37-19-7-11-27(23(41)15-19)45-31-3-1-5-33(35(31)48-29-13-9-21(39)17-25(29)43)47-34-6-2-4-32(46-28-12-8-20(38)16-24(28)42)36(34)49-30-14-10-22(40)18-26(30)44/h1-18H,37-44H2
InChIKeyMIMBZUQYRZVOSM-UHFFFAOYSA-N
XLogP7.31
TPSA254.31 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500658.72
LogP ≤ 57.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

4-[8-(2,4-diaminophenoxy)naphthalen-2-yl]oxybenzene-1,3-diamine
CID 141165194
4-(2,3,4,5,6-pentafluorophenoxy)benzene-1,3-diamine
CID 14512800
4-[2-amino-4-[2-[3-amino-4-(2,4-diaminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,3-diamine
CID 141166403
4-(2-aminophenoxy)-3-fluoroaniline
CID 66486737
4-(2-aminophenoxy)-3-chloroaniline
CID 66486738
[2-(2,4-diaminophenoxy)phenyl]-phenylmethanone
CID 159196325
4-(1,8-difluoro-7-methoxyphenanthren-2-yl)oxybenzene-1,3-diamine
CID 90128846
2-[2,3-bis(2-hydroxyphenoxy)phenoxy]phenol
CID 139940614
4-[3-(2,4-diaminophenoxy)-4-methylphenoxy]benzene-1,3-diamine
CID 141165190
4-(2,4-diaminophenoxy)phenol
CID 19971372
4-[(2,4-diaminophenoxy)methoxy]benzene-1,3-diamine
CID 15801088
2-(4-amino-2-fluorophenoxy)-5-(trifluoromethyl)aniline
CID 66487930

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2,3-bis(2,4-diaminophenoxy)phenoxy]-2-(2,4-diaminophenoxy)phenoxy]benzene-1,3-diamine?
The IUPAC name of 4-[3-[2,3-bis(2,4-diaminophenoxy)phenoxy]-2-(2,4-diaminophenoxy)phenoxy]benzene-1,3-diamine (CID 174723644) is 4-[3-[2,3-bis(2,4-diaminophenoxy)phenoxy]-2-(2,4-diaminophenoxy)phenoxy]benzene-1,3-diamine.
What is the SMILES notation for 4-[3-[2,3-bis(2,4-diaminophenoxy)phenoxy]-2-(2,4-diaminophenoxy)phenoxy]benzene-1,3-diamine?
The canonical SMILES for 4-[3-[2,3-bis(2,4-diaminophenoxy)phenoxy]-2-(2,4-diaminophenoxy)phenoxy]benzene-1,3-diamine is Nc1ccc(Oc2cccc(Oc3cccc(Oc4ccc(N)cc4N)c3Oc3ccc(N)cc3N)c2Oc2ccc(N)cc2N)c(N)c1.
What is the InChIKey of 4-[3-[2,3-bis(2,4-diaminophenoxy)phenoxy]-2-(2,4-diaminophenoxy)phenoxy]benzene-1,3-diamine?
The InChIKey is MIMBZUQYRZVOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N8O5/c37-19-7-11-27(23(41)15-19)45-31-3-1-5-33(35(31)48-29-13-9-21(39)17-25(29)43)47-34-6-2-4-32(46-28-12-8-20(38)16-24(28)42)36(34)49-30-14-10-22(40)18-26(30)44/h1-18H,37-44H2.
What are the key properties of 4-[3-[2,3-bis(2,4-diaminophenoxy)phenoxy]-2-(2,4-diaminophenoxy)phenoxy]benzene-1,3-diamine?
4-[3-[2,3-bis(2,4-diaminophenoxy)phenoxy]-2-(2,4-diaminophenoxy)phenoxy]benzene-1,3-diamine has a molecular weight of 658.72 g/mol, XLogP of 7.31, 10 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2,3-bis(2,4-diaminophenoxy)phenoxy]-2-(2,4-diaminophenoxy)phenoxy]benzene-1,3-diamine is sourced from PubChem (CID 174723644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).