4-[4-[1-[4-(4-amino-3-methoxyphenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline

C28H28N2O4 — CID 139713080

IUPAC4-[4-[1-[4-(4-amino-3-methoxyphenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline
SMILESCOc1cc(Oc2ccc(C(C)c3ccc(Oc4ccc(N)c(OC)c4)cc3)cc2)ccc1N
InChIInChI=1S/C28H28N2O4/c1-18(19-4-8-21(9-5-19)33-23-12-14-25(29)27(16-23)31-2)20-6-10-22(11-7-20)34-24-13-15-26(30)28(17-24)32-3/h4-18H,29-30H2,1-3H3
InChIKeyJYPZFBSIIVWKEO-UHFFFAOYSA-N
MW456.54 g/mol
LogP6.60
Rot. Bonds8

About 4-[4-[1-[4-(4-amino-3-methoxyphenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline

4-[4-[1-[4-(4-amino-3-methoxyphenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline (PubChem CID 139713080) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is 4-[4-[1-[4-(4-amino-3-methoxyphenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline.

Molecular Properties

Compound Name4-[4-[1-[4-(4-amino-3-methoxyphenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline
PubChem CID139713080
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name4-[4-[1-[4-(4-amino-3-methoxyphenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline
SMILESCOc1cc(Oc2ccc(C(C)c3ccc(Oc4ccc(N)c(OC)c4)cc3)cc2)ccc1N
InChIInChI=1S/C28H28N2O4/c1-18(19-4-8-21(9-5-19)33-23-12-14-25(29)27(16-23)31-2)20-6-10-22(11-7-20)34-24-13-15-26(30)28(17-24)32-3/h4-18H,29-30H2,1-3H3
InChIKeyJYPZFBSIIVWKEO-UHFFFAOYSA-N
XLogP6.60
TPSA88.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 56.60
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-[1-[4-(4-aminophenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline
CID 139712997
4-(4-ethylphenoxy)-2-methoxyaniline
CID 63678406
4-(4-bromophenoxy)-2-methoxyaniline
CID 55234373
4-[4-[[4-(4-amino-3-methoxyphenoxy)phenyl]methyl]phenoxy]-2-methoxyaniline
CID 139713014
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-[1-[4-(4-aminophenoxy)phenyl]ethyl]aniline
CID 70667408
2-methoxy-4-(2-propan-2-ylphenoxy)aniline
CID 55231972
4-(6-bromonaphthalen-2-yl)oxy-2-methoxyaniline
CID 63675945
5-[4-(difluoromethyl)phenoxy]-2-methoxyaniline
CID 166073803
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-[1-[4-(4-amino-3-methoxyphenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline?
The IUPAC name of 4-[4-[1-[4-(4-amino-3-methoxyphenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline (CID 139713080) is 4-[4-[1-[4-(4-amino-3-methoxyphenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline.
What is the SMILES notation for 4-[4-[1-[4-(4-amino-3-methoxyphenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline?
The canonical SMILES for 4-[4-[1-[4-(4-amino-3-methoxyphenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline is COc1cc(Oc2ccc(C(C)c3ccc(Oc4ccc(N)c(OC)c4)cc3)cc2)ccc1N.
What is the InChIKey of 4-[4-[1-[4-(4-amino-3-methoxyphenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline?
The InChIKey is JYPZFBSIIVWKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-18(19-4-8-21(9-5-19)33-23-12-14-25(29)27(16-23)31-2)20-6-10-22(11-7-20)34-24-13-15-26(30)28(17-24)32-3/h4-18H,29-30H2,1-3H3.
What are the key properties of 4-[4-[1-[4-(4-amino-3-methoxyphenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline?
4-[4-[1-[4-(4-amino-3-methoxyphenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline has a molecular weight of 456.54 g/mol, XLogP of 6.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[4-(4-amino-3-methoxyphenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline is sourced from PubChem (CID 139713080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).