4-[1-(4-aminophenoxy)-6,6-ditert-butyl-4-phenylcyclohexa-2,4-dien-1-yl]oxyaniline

C32H38N2O2 — CID 19025154

IUPAC4-[1-(4-aminophenoxy)-6,6-ditert-butyl-4-phenylcyclohexa-2,4-dien-1-yl]oxyaniline
SMILESCC(C)(C)C1(C(C)(C)C)C=C(c2ccccc2)C=CC1(Oc1ccc(N)cc1)Oc1ccc(N)cc1
InChIInChI=1S/C32H38N2O2/c1-29(2,3)31(30(4,5)6)22-24(23-10-8-7-9-11-23)20-21-32(31,35-27-16-12-25(33)13-17-27)36-28-18-14-26(34)15-19-28/h7-22H,33-34H2,1-6H3
InChIKeyTYTUWPBYHRNBEF-UHFFFAOYSA-N
MW482.67 g/mol
LogP7.74
Rot. Bonds5

About 4-[1-(4-aminophenoxy)-6,6-ditert-butyl-4-phenylcyclohexa-2,4-dien-1-yl]oxyaniline

4-[1-(4-aminophenoxy)-6,6-ditert-butyl-4-phenylcyclohexa-2,4-dien-1-yl]oxyaniline (PubChem CID 19025154) has the molecular formula C32H38N2O2 and a molecular weight of 482.67 g/mol. Its IUPAC name is 4-[1-(4-aminophenoxy)-6,6-ditert-butyl-4-phenylcyclohexa-2,4-dien-1-yl]oxyaniline.

Molecular Properties

Compound Name4-[1-(4-aminophenoxy)-6,6-ditert-butyl-4-phenylcyclohexa-2,4-dien-1-yl]oxyaniline
PubChem CID19025154
Molecular FormulaC32H38N2O2
Molecular Weight482.67 g/mol
Exact Mass482.29
IUPAC Name4-[1-(4-aminophenoxy)-6,6-ditert-butyl-4-phenylcyclohexa-2,4-dien-1-yl]oxyaniline
SMILESCC(C)(C)C1(C(C)(C)C)C=C(c2ccccc2)C=CC1(Oc1ccc(N)cc1)Oc1ccc(N)cc1
InChIInChI=1S/C32H38N2O2/c1-29(2,3)31(30(4,5)6)22-24(23-10-8-7-9-11-23)20-21-32(31,35-27-16-12-25(33)13-17-27)36-28-18-14-26(34)15-19-28/h7-22H,33-34H2,1-6H3
InChIKeyTYTUWPBYHRNBEF-UHFFFAOYSA-N
XLogP7.74
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 57.74
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[1-(4-aminophenoxy)-4-phenylcyclohexa-2,4-dien-1-yl]oxyaniline
CID 66911320
4-(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)aniline
CID 152565245
4-[1-(4-aminophenyl)-4-phenylcyclohexa-2,4-dien-1-yl]aniline
CID 70010989
CID 23535270
CID 23535270
7-tert-butyl-7-methyl-3-phenylcyclohepta-1,3,5-triene
CID 143426144
4-phenoxyaniline
CID 158390066
5-tert-butyl-5-chloro-2-phenylcyclohexa-1,3-diene
CID 175021722
5-bromo-5-tert-butyl-2-phenylcyclohexa-1,3-diene
CID 170991905
4,6,6-triphenylcyclohexa-2,4-diene-1,1-diol
CID 23514239
4-[4-[4-[[4-[4-(4-aminophenyl)phenoxy]phenyl]-diphenylmethyl]phenoxy]phenyl]aniline
CID 176584730
[1-(4-aminophenoxy)-4-[4-(4-aminophenoxy)-4-benzoylcyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-yl]-phenylmethanone
CID 175865652
4-(4-aminophenyl)-1,6-dimethoxycyclohexa-2,4-dien-1-amine
CID 151570595

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-aminophenoxy)-6,6-ditert-butyl-4-phenylcyclohexa-2,4-dien-1-yl]oxyaniline?
The IUPAC name of 4-[1-(4-aminophenoxy)-6,6-ditert-butyl-4-phenylcyclohexa-2,4-dien-1-yl]oxyaniline (CID 19025154) is 4-[1-(4-aminophenoxy)-6,6-ditert-butyl-4-phenylcyclohexa-2,4-dien-1-yl]oxyaniline.
What is the SMILES notation for 4-[1-(4-aminophenoxy)-6,6-ditert-butyl-4-phenylcyclohexa-2,4-dien-1-yl]oxyaniline?
The canonical SMILES for 4-[1-(4-aminophenoxy)-6,6-ditert-butyl-4-phenylcyclohexa-2,4-dien-1-yl]oxyaniline is CC(C)(C)C1(C(C)(C)C)C=C(c2ccccc2)C=CC1(Oc1ccc(N)cc1)Oc1ccc(N)cc1.
What is the InChIKey of 4-[1-(4-aminophenoxy)-6,6-ditert-butyl-4-phenylcyclohexa-2,4-dien-1-yl]oxyaniline?
The InChIKey is TYTUWPBYHRNBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O2/c1-29(2,3)31(30(4,5)6)22-24(23-10-8-7-9-11-23)20-21-32(31,35-27-16-12-25(33)13-17-27)36-28-18-14-26(34)15-19-28/h7-22H,33-34H2,1-6H3.
What are the key properties of 4-[1-(4-aminophenoxy)-6,6-ditert-butyl-4-phenylcyclohexa-2,4-dien-1-yl]oxyaniline?
4-[1-(4-aminophenoxy)-6,6-ditert-butyl-4-phenylcyclohexa-2,4-dien-1-yl]oxyaniline has a molecular weight of 482.67 g/mol, XLogP of 7.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-aminophenoxy)-6,6-ditert-butyl-4-phenylcyclohexa-2,4-dien-1-yl]oxyaniline is sourced from PubChem (CID 19025154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).