4-[4-[[4-(4-amino-3-methoxyphenoxy)phenyl]methyl]phenoxy]-2-methoxyaniline

C27H26N2O4 — CID 139713014

IUPAC4-[4-[[4-(4-amino-3-methoxyphenoxy)phenyl]methyl]phenoxy]-2-methoxyaniline
SMILESCOc1cc(Oc2ccc(Cc3ccc(Oc4ccc(N)c(OC)c4)cc3)cc2)ccc1N
InChIInChI=1S/C27H26N2O4/c1-30-26-16-22(11-13-24(26)28)32-20-7-3-18(4-8-20)15-19-5-9-21(10-6-19)33-23-12-14-25(29)27(17-23)31-2/h3-14,16-17H,15,28-29H2,1-2H3
InChIKeySXBIDYKFIXKGFN-UHFFFAOYSA-N
MW442.52 g/mol
LogP6.04
Rot. Bonds8

About 4-[4-[[4-(4-amino-3-methoxyphenoxy)phenyl]methyl]phenoxy]-2-methoxyaniline

4-[4-[[4-(4-amino-3-methoxyphenoxy)phenyl]methyl]phenoxy]-2-methoxyaniline (PubChem CID 139713014) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-[4-[[4-(4-amino-3-methoxyphenoxy)phenyl]methyl]phenoxy]-2-methoxyaniline.

Molecular Properties

Compound Name4-[4-[[4-(4-amino-3-methoxyphenoxy)phenyl]methyl]phenoxy]-2-methoxyaniline
PubChem CID139713014
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name4-[4-[[4-(4-amino-3-methoxyphenoxy)phenyl]methyl]phenoxy]-2-methoxyaniline
SMILESCOc1cc(Oc2ccc(Cc3ccc(Oc4ccc(N)c(OC)c4)cc3)cc2)ccc1N
InChIInChI=1S/C27H26N2O4/c1-30-26-16-22(11-13-24(26)28)32-20-7-3-18(4-8-20)15-19-5-9-21(10-6-19)33-23-12-14-25(29)27(17-23)31-2/h3-14,16-17H,15,28-29H2,1-2H3
InChIKeySXBIDYKFIXKGFN-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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(4-ethylphenoxy)-2-methoxyaniline
CID 63678406
4-(4-bromophenoxy)-2-methoxyaniline
CID 55234373
4-(4-tert-butylphenoxy)-2-methoxyaniline
CID 63675564
4-[4-[1,1-bis[4-(4-amino-3-methoxyphenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline
CID 66649899
4-[4-[1-[4-(4-amino-3-methoxyphenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline
CID 139713080
4-[(4-amino-3-methoxyphenyl)methyl]-2,6-dimethoxyaniline
CID 22753068
2-ethoxy-4-(4-methoxyphenoxy)aniline
CID 63675944
4-[4-[1-[4-(4-aminophenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline
CID 139712997
4-(6-bromonaphthalen-2-yl)oxy-2-methoxyaniline
CID 63675945
4-(4-methoxyphenoxy)-2-propoxyaniline
CID 63675755
3-(4-amino-3-methoxyphenoxy)-5-methoxybenzonitrile
CID 103566398
2-(3,4-dimethoxyphenoxy)-4-methoxyaniline
CID 123638335

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(4-amino-3-methoxyphenoxy)phenyl]methyl]phenoxy]-2-methoxyaniline?
The IUPAC name of 4-[4-[[4-(4-amino-3-methoxyphenoxy)phenyl]methyl]phenoxy]-2-methoxyaniline (CID 139713014) is 4-[4-[[4-(4-amino-3-methoxyphenoxy)phenyl]methyl]phenoxy]-2-methoxyaniline.
What is the SMILES notation for 4-[4-[[4-(4-amino-3-methoxyphenoxy)phenyl]methyl]phenoxy]-2-methoxyaniline?
The canonical SMILES for 4-[4-[[4-(4-amino-3-methoxyphenoxy)phenyl]methyl]phenoxy]-2-methoxyaniline is COc1cc(Oc2ccc(Cc3ccc(Oc4ccc(N)c(OC)c4)cc3)cc2)ccc1N.
What is the InChIKey of 4-[4-[[4-(4-amino-3-methoxyphenoxy)phenyl]methyl]phenoxy]-2-methoxyaniline?
The InChIKey is SXBIDYKFIXKGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-30-26-16-22(11-13-24(26)28)32-20-7-3-18(4-8-20)15-19-5-9-21(10-6-19)33-23-12-14-25(29)27(17-23)31-2/h3-14,16-17H,15,28-29H2,1-2H3.
What are the key properties of 4-[4-[[4-(4-amino-3-methoxyphenoxy)phenyl]methyl]phenoxy]-2-methoxyaniline?
4-[4-[[4-(4-amino-3-methoxyphenoxy)phenyl]methyl]phenoxy]-2-methoxyaniline 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-amino-3-methoxyphenoxy)phenyl]methyl]phenoxy]-2-methoxyaniline is sourced from PubChem (CID 139713014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).