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

C41H39N3O6 — CID 66649899

IUPAC4-[4-[1,1-bis[4-(4-amino-3-methoxyphenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline
SMILESCOc1cc(Oc2ccc(C(C)(c3ccc(Oc4ccc(N)c(OC)c4)cc3)c3ccc(Oc4ccc(N)c(OC)c4)cc3)cc2)ccc1N
InChIInChI=1S/C41H39N3O6/c1-41(26-5-11-29(12-6-26)48-32-17-20-35(42)38(23-32)45-2,27-7-13-30(14-8-27)49-33-18-21-36(43)39(24-33)46-3)28-9-15-31(16-10-28)50-34-19-22-37(44)40(25-34)47-4/h5-25H,42-44H2,1-4H3
InChIKeyVLEFAPISHRHLOG-UHFFFAOYSA-N
MW669.78 g/mol
LogP9.19
Rot. Bonds12

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

4-[4-[1,1-bis[4-(4-amino-3-methoxyphenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline (PubChem CID 66649899) has the molecular formula C41H39N3O6 and a molecular weight of 669.78 g/mol. Its IUPAC name is 4-[4-[1,1-bis[4-(4-amino-3-methoxyphenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline.

Molecular Properties

Compound Name4-[4-[1,1-bis[4-(4-amino-3-methoxyphenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline
PubChem CID66649899
Molecular FormulaC41H39N3O6
Molecular Weight669.78 g/mol
Exact Mass669.28
IUPAC Name4-[4-[1,1-bis[4-(4-amino-3-methoxyphenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline
SMILESCOc1cc(Oc2ccc(C(C)(c3ccc(Oc4ccc(N)c(OC)c4)cc3)c3ccc(Oc4ccc(N)c(OC)c4)cc3)cc2)ccc1N
InChIInChI=1S/C41H39N3O6/c1-41(26-5-11-29(12-6-26)48-32-17-20-35(42)38(23-32)45-2,27-7-13-30(14-8-27)49-33-18-21-36(43)39(24-33)46-3)28-9-15-31(16-10-28)50-34-19-22-37(44)40(25-34)47-4/h5-25H,42-44H2,1-4H3
InChIKeyVLEFAPISHRHLOG-UHFFFAOYSA-N
XLogP9.19
TPSA133.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.78
LogP ≤ 59.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-(4-tert-butylphenoxy)-2-methoxyaniline
CID 63675564
4-(4-bromophenoxy)-2-methoxyaniline
CID 55234373
4-[4-[[4-(4-amino-3-methoxyphenoxy)phenyl]methyl]phenoxy]-2-methoxyaniline
CID 139713014
4-(4-ethylphenoxy)-2-methoxyaniline
CID 63678406
4-[4-[1-[4-(4-amino-3-methoxyphenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline
CID 139713080
2,4-bis[4-(2-methylbutan-2-yl)phenoxy]aniline
CID 20504800
4-[4-[1-[4-(4-aminophenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline
CID 139712997
4-(6-bromonaphthalen-2-yl)oxy-2-methoxyaniline
CID 63675945
3-(4-amino-3-methoxyphenoxy)-5-methoxybenzonitrile
CID 103566398
2-(3,4-dimethoxyphenoxy)-4-methoxyaniline
CID 123638335
2-ethoxy-4-(4-methoxyphenoxy)aniline
CID 63675944
4-[tert-butyl(dimethyl)silyl]oxy-2-methoxyaniline
CID 167726664

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1,1-bis[4-(4-amino-3-methoxyphenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline?
The IUPAC name of 4-[4-[1,1-bis[4-(4-amino-3-methoxyphenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline (CID 66649899) is 4-[4-[1,1-bis[4-(4-amino-3-methoxyphenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline.
What is the SMILES notation for 4-[4-[1,1-bis[4-(4-amino-3-methoxyphenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline?
The canonical SMILES for 4-[4-[1,1-bis[4-(4-amino-3-methoxyphenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline is COc1cc(Oc2ccc(C(C)(c3ccc(Oc4ccc(N)c(OC)c4)cc3)c3ccc(Oc4ccc(N)c(OC)c4)cc3)cc2)ccc1N.
What is the InChIKey of 4-[4-[1,1-bis[4-(4-amino-3-methoxyphenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline?
The InChIKey is VLEFAPISHRHLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39N3O6/c1-41(26-5-11-29(12-6-26)48-32-17-20-35(42)38(23-32)45-2,27-7-13-30(14-8-27)49-33-18-21-36(43)39(24-33)46-3)28-9-15-31(16-10-28)50-34-19-22-37(44)40(25-34)47-4/h5-25H,42-44H2,1-4H3.
What are the key properties of 4-[4-[1,1-bis[4-(4-amino-3-methoxyphenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline?
4-[4-[1,1-bis[4-(4-amino-3-methoxyphenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline has a molecular weight of 669.78 g/mol, XLogP of 9.19, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1,1-bis[4-(4-amino-3-methoxyphenoxy)phenyl]ethyl]phenoxy]-2-methoxyaniline is sourced from PubChem (CID 66649899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).