4-[2-[[2-(4-aminophenoxy)-5-tert-butyl-3-methylphenyl]methyl]-4-tert-butyl-6-methylphenoxy]aniline

C35H42N2O2 — CID 22141627

IUPAC4-[2-[[2-(4-aminophenoxy)-5-tert-butyl-3-methylphenyl]methyl]-4-tert-butyl-6-methylphenoxy]aniline
SMILESCc1cc(C(C)(C)C)cc(Cc2cc(C(C)(C)C)cc(C)c2Oc2ccc(N)cc2)c1Oc1ccc(N)cc1
InChIInChI=1S/C35H42N2O2/c1-22-17-26(34(3,4)5)20-24(32(22)38-30-13-9-28(36)10-14-30)19-25-21-27(35(6,7)8)18-23(2)33(25)39-31-15-11-29(37)12-16-31/h9-18,20-21H,19,36-37H2,1-8H3
InChIKeyDPEPDCHFUOJLOM-UHFFFAOYSA-N
MW522.73 g/mol
LogP9.24
Rot. Bonds6

About 4-[2-[[2-(4-aminophenoxy)-5-tert-butyl-3-methylphenyl]methyl]-4-tert-butyl-6-methylphenoxy]aniline

4-[2-[[2-(4-aminophenoxy)-5-tert-butyl-3-methylphenyl]methyl]-4-tert-butyl-6-methylphenoxy]aniline (PubChem CID 22141627) has the molecular formula C35H42N2O2 and a molecular weight of 522.73 g/mol. Its IUPAC name is 4-[2-[[2-(4-aminophenoxy)-5-tert-butyl-3-methylphenyl]methyl]-4-tert-butyl-6-methylphenoxy]aniline.

Molecular Properties

Compound Name4-[2-[[2-(4-aminophenoxy)-5-tert-butyl-3-methylphenyl]methyl]-4-tert-butyl-6-methylphenoxy]aniline
PubChem CID22141627
Molecular FormulaC35H42N2O2
Molecular Weight522.73 g/mol
Exact Mass522.32
IUPAC Name4-[2-[[2-(4-aminophenoxy)-5-tert-butyl-3-methylphenyl]methyl]-4-tert-butyl-6-methylphenoxy]aniline
SMILESCc1cc(C(C)(C)C)cc(Cc2cc(C(C)(C)C)cc(C)c2Oc2ccc(N)cc2)c1Oc1ccc(N)cc1
InChIInChI=1S/C35H42N2O2/c1-22-17-26(34(3,4)5)20-24(32(22)38-30-13-9-28(36)10-14-30)19-25-21-27(35(6,7)8)18-23(2)33(25)39-31-15-11-29(37)12-16-31/h9-18,20-21H,19,36-37H2,1-8H3
InChIKeyDPEPDCHFUOJLOM-UHFFFAOYSA-N
XLogP9.24
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.73
LogP ≤ 59.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(4-aminophenoxy)-5-tert-butyl-3-methylphenyl]methyl]-4-tert-butyl-6-methylphenoxy]aniline?
The IUPAC name of 4-[2-[[2-(4-aminophenoxy)-5-tert-butyl-3-methylphenyl]methyl]-4-tert-butyl-6-methylphenoxy]aniline (CID 22141627) is 4-[2-[[2-(4-aminophenoxy)-5-tert-butyl-3-methylphenyl]methyl]-4-tert-butyl-6-methylphenoxy]aniline.
What is the SMILES notation for 4-[2-[[2-(4-aminophenoxy)-5-tert-butyl-3-methylphenyl]methyl]-4-tert-butyl-6-methylphenoxy]aniline?
The canonical SMILES for 4-[2-[[2-(4-aminophenoxy)-5-tert-butyl-3-methylphenyl]methyl]-4-tert-butyl-6-methylphenoxy]aniline is Cc1cc(C(C)(C)C)cc(Cc2cc(C(C)(C)C)cc(C)c2Oc2ccc(N)cc2)c1Oc1ccc(N)cc1.
What is the InChIKey of 4-[2-[[2-(4-aminophenoxy)-5-tert-butyl-3-methylphenyl]methyl]-4-tert-butyl-6-methylphenoxy]aniline?
The InChIKey is DPEPDCHFUOJLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2O2/c1-22-17-26(34(3,4)5)20-24(32(22)38-30-13-9-28(36)10-14-30)19-25-21-27(35(6,7)8)18-23(2)33(25)39-31-15-11-29(37)12-16-31/h9-18,20-21H,19,36-37H2,1-8H3.
What are the key properties of 4-[2-[[2-(4-aminophenoxy)-5-tert-butyl-3-methylphenyl]methyl]-4-tert-butyl-6-methylphenoxy]aniline?
4-[2-[[2-(4-aminophenoxy)-5-tert-butyl-3-methylphenyl]methyl]-4-tert-butyl-6-methylphenoxy]aniline has a molecular weight of 522.73 g/mol, XLogP of 9.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(4-aminophenoxy)-5-tert-butyl-3-methylphenyl]methyl]-4-tert-butyl-6-methylphenoxy]aniline is sourced from PubChem (CID 22141627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).