4-[4-[[4-[4-amino-2-(methylamino)phenoxy]phenyl]methyl]phenoxy]benzene-1,3-diamine

C26H26N4O2 — CID 143364713

IUPAC4-[4-[[4-[4-amino-2-(methylamino)phenoxy]phenyl]methyl]phenoxy]benzene-1,3-diamine
SMILESCNc1cc(N)ccc1Oc1ccc(Cc2ccc(Oc3ccc(N)cc3N)cc2)cc1
InChIInChI=1S/C26H26N4O2/c1-30-24-16-20(28)7-13-26(24)32-22-10-4-18(5-11-22)14-17-2-8-21(9-3-17)31-25-12-6-19(27)15-23(25)29/h2-13,15-16,30H,14,27-29H2,1H3
InChIKeyWLSBZLIPKDFEGR-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.65
Rot. Bonds7

About 4-[4-[[4-[4-amino-2-(methylamino)phenoxy]phenyl]methyl]phenoxy]benzene-1,3-diamine

4-[4-[[4-[4-amino-2-(methylamino)phenoxy]phenyl]methyl]phenoxy]benzene-1,3-diamine (PubChem CID 143364713) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 4-[4-[[4-[4-amino-2-(methylamino)phenoxy]phenyl]methyl]phenoxy]benzene-1,3-diamine.

Molecular Properties

Compound Name4-[4-[[4-[4-amino-2-(methylamino)phenoxy]phenyl]methyl]phenoxy]benzene-1,3-diamine
PubChem CID143364713
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name4-[4-[[4-[4-amino-2-(methylamino)phenoxy]phenyl]methyl]phenoxy]benzene-1,3-diamine
SMILESCNc1cc(N)ccc1Oc1ccc(Cc2ccc(Oc3ccc(N)cc3N)cc2)cc1
InChIInChI=1S/C26H26N4O2/c1-30-24-16-20(28)7-13-26(24)32-22-10-4-18(5-11-22)14-17-2-8-21(9-3-17)31-25-12-6-19(27)15-23(25)29/h2-13,15-16,30H,14,27-29H2,1H3
InChIKeyWLSBZLIPKDFEGR-UHFFFAOYSA-N
XLogP5.65
TPSA108.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-diaminophenoxy)phenol
CID 19971372
4-[4-[[4-(4-aminophenoxy)-3-methoxyphenyl]methyl]-2-methoxyphenoxy]aniline
CID 18926100
4-[3-(2,4-diaminophenoxy)-4-methylphenoxy]benzene-1,3-diamine
CID 141165190
4-[4-(4-octoxyphenyl)phenoxy]benzene-1,3-diamine
CID 58747356
4-[4-[[4-(4-amino-3-methoxyphenoxy)phenyl]methyl]phenoxy]-2-methoxyaniline
CID 139713014
4-[4-(pyridin-3-ylmethoxy)phenoxy]benzene-1,3-diamine
CID 89083027
2-(4-aminophenoxy)-5-[[4-(4-aminophenoxy)-3-carboxyphenyl]methyl]benzoic acid
CID 18381152
2-[4-(2-amino-4-methoxyphenoxy)phenyl]ethanol
CID 107708398
4-[8-(2,4-diaminophenoxy)naphthalen-2-yl]oxybenzene-1,3-diamine
CID 141165194
3-amino-N-methyl-4-(4-propylphenoxy)benzamide
CID 82992638
4-[(4-aminophenyl)methyl]aniline;methane
CID 141439099
4-(2-chloro-4-ethylphenoxy)aniline
CID 22413866

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[4-amino-2-(methylamino)phenoxy]phenyl]methyl]phenoxy]benzene-1,3-diamine?
The IUPAC name of 4-[4-[[4-[4-amino-2-(methylamino)phenoxy]phenyl]methyl]phenoxy]benzene-1,3-diamine (CID 143364713) is 4-[4-[[4-[4-amino-2-(methylamino)phenoxy]phenyl]methyl]phenoxy]benzene-1,3-diamine.
What is the SMILES notation for 4-[4-[[4-[4-amino-2-(methylamino)phenoxy]phenyl]methyl]phenoxy]benzene-1,3-diamine?
The canonical SMILES for 4-[4-[[4-[4-amino-2-(methylamino)phenoxy]phenyl]methyl]phenoxy]benzene-1,3-diamine is CNc1cc(N)ccc1Oc1ccc(Cc2ccc(Oc3ccc(N)cc3N)cc2)cc1.
What is the InChIKey of 4-[4-[[4-[4-amino-2-(methylamino)phenoxy]phenyl]methyl]phenoxy]benzene-1,3-diamine?
The InChIKey is WLSBZLIPKDFEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c1-30-24-16-20(28)7-13-26(24)32-22-10-4-18(5-11-22)14-17-2-8-21(9-3-17)31-25-12-6-19(27)15-23(25)29/h2-13,15-16,30H,14,27-29H2,1H3.
What are the key properties of 4-[4-[[4-[4-amino-2-(methylamino)phenoxy]phenyl]methyl]phenoxy]benzene-1,3-diamine?
4-[4-[[4-[4-amino-2-(methylamino)phenoxy]phenyl]methyl]phenoxy]benzene-1,3-diamine has a molecular weight of 426.52 g/mol, XLogP of 5.65, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[4-amino-2-(methylamino)phenoxy]phenyl]methyl]phenoxy]benzene-1,3-diamine is sourced from PubChem (CID 143364713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).