4-[4-[[4-(4-aminophenoxy)-3-methoxyphenyl]methyl]-2-methoxyphenoxy]aniline

C27H26N2O4 — CID 18926100

IUPAC4-[4-[[4-(4-aminophenoxy)-3-methoxyphenyl]methyl]-2-methoxyphenoxy]aniline
SMILESCOc1cc(Cc2ccc(Oc3ccc(N)cc3)c(OC)c2)ccc1Oc1ccc(N)cc1
InChIInChI=1S/C27H26N2O4/c1-30-26-16-18(3-13-24(26)32-22-9-5-20(28)6-10-22)15-19-4-14-25(27(17-19)31-2)33-23-11-7-21(29)8-12-23/h3-14,16-17H,15,28-29H2,1-2H3
InChIKeyHPQWYQJUPFZCRW-UHFFFAOYSA-N
MW442.52 g/mol
LogP6.04
Rot. Bonds8

About 4-[4-[[4-(4-aminophenoxy)-3-methoxyphenyl]methyl]-2-methoxyphenoxy]aniline

4-[4-[[4-(4-aminophenoxy)-3-methoxyphenyl]methyl]-2-methoxyphenoxy]aniline (PubChem CID 18926100) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-[4-[[4-(4-aminophenoxy)-3-methoxyphenyl]methyl]-2-methoxyphenoxy]aniline.

Molecular Properties

Compound Name4-[4-[[4-(4-aminophenoxy)-3-methoxyphenyl]methyl]-2-methoxyphenoxy]aniline
PubChem CID18926100
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name4-[4-[[4-(4-aminophenoxy)-3-methoxyphenyl]methyl]-2-methoxyphenoxy]aniline
SMILESCOc1cc(Cc2ccc(Oc3ccc(N)cc3)c(OC)c2)ccc1Oc1ccc(N)cc1
InChIInChI=1S/C27H26N2O4/c1-30-26-16-18(3-13-24(26)32-22-9-5-20(28)6-10-22)15-19-4-14-25(27(17-19)31-2)33-23-11-7-21(29)8-12-23/h3-14,16-17H,15,28-29H2,1-2H3
InChIKeyHPQWYQJUPFZCRW-UHFFFAOYSA-N
XLogP6.04
TPSA88.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-chlorophenoxy)-3-methoxyphenyl]ethanamine
CID 118338803
2-(4-aminophenoxy)-5-[[4-(4-aminophenoxy)-3-carboxyphenyl]methyl]benzoic acid
CID 18381152
4-[4-[[4-(4-amino-3-methoxyphenoxy)phenyl]methyl]phenoxy]-2-methoxyaniline
CID 139713014
1-[4-(4-ethyl-2-methoxyphenoxy)phenyl]propan-2-amine
CID 107668887
[4-(2-amino-4-methoxyphenoxy)-3-methoxyphenyl]methanol
CID 107742492
4-(2-chloro-4-ethylphenoxy)aniline
CID 22413866
4-[3-(4-aminophenoxy)-4-[2,4-bis(4-aminophenoxy)phenoxy]phenoxy]aniline
CID 160580543
[3-methoxy-4-[4-[1-(methylamino)ethyl]phenoxy]phenyl]methanol
CID 107743378
azane;4-benzyl-1,2-dimethoxybenzene
CID 69220644
4-[4-[[4-[4-amino-2-(methylamino)phenoxy]phenyl]methyl]phenoxy]benzene-1,3-diamine
CID 143364713
2-[4-(2-methoxyphenoxy)phenyl]ethanamine
CID 20986924
4-[4-[2-[4-(4-aminophenoxy)-3-chlorophenyl]ethyl]-2-chlorophenoxy]aniline
CID 57316904

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(4-aminophenoxy)-3-methoxyphenyl]methyl]-2-methoxyphenoxy]aniline?
The IUPAC name of 4-[4-[[4-(4-aminophenoxy)-3-methoxyphenyl]methyl]-2-methoxyphenoxy]aniline (CID 18926100) is 4-[4-[[4-(4-aminophenoxy)-3-methoxyphenyl]methyl]-2-methoxyphenoxy]aniline.
What is the SMILES notation for 4-[4-[[4-(4-aminophenoxy)-3-methoxyphenyl]methyl]-2-methoxyphenoxy]aniline?
The canonical SMILES for 4-[4-[[4-(4-aminophenoxy)-3-methoxyphenyl]methyl]-2-methoxyphenoxy]aniline is COc1cc(Cc2ccc(Oc3ccc(N)cc3)c(OC)c2)ccc1Oc1ccc(N)cc1.
What is the InChIKey of 4-[4-[[4-(4-aminophenoxy)-3-methoxyphenyl]methyl]-2-methoxyphenoxy]aniline?
The InChIKey is HPQWYQJUPFZCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-30-26-16-18(3-13-24(26)32-22-9-5-20(28)6-10-22)15-19-4-14-25(27(17-19)31-2)33-23-11-7-21(29)8-12-23/h3-14,16-17H,15,28-29H2,1-2H3.
What are the key properties of 4-[4-[[4-(4-aminophenoxy)-3-methoxyphenyl]methyl]-2-methoxyphenoxy]aniline?
4-[4-[[4-(4-aminophenoxy)-3-methoxyphenyl]methyl]-2-methoxyphenoxy]aniline has a molecular weight of 442.52 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(4-aminophenoxy)-3-methoxyphenyl]methyl]-2-methoxyphenoxy]aniline is sourced from PubChem (CID 18926100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).