4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]-4-methylcyclohexa-1,5-dien-1-yl]oxyaniline

C28H30N2O2 — CID 146407473

IUPAC4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]-4-methylcyclohexa-1,5-dien-1-yl]oxyaniline
SMILESCC1(C(C)(C)c2ccc(Oc3ccc(N)cc3)cc2)C=CC(Oc2ccc(N)cc2)=CC1
InChIInChI=1S/C28H30N2O2/c1-27(2,20-4-10-23(11-5-20)31-24-12-6-21(29)7-13-24)28(3)18-16-26(17-19-28)32-25-14-8-22(30)9-15-25/h4-18H,19,29-30H2,1-3H3
InChIKeyJJDORLIAMQSBEM-UHFFFAOYSA-N
MW426.56 g/mol
LogP6.85
Rot. Bonds6

About 4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]-4-methylcyclohexa-1,5-dien-1-yl]oxyaniline

4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]-4-methylcyclohexa-1,5-dien-1-yl]oxyaniline (PubChem CID 146407473) has the molecular formula C28H30N2O2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]-4-methylcyclohexa-1,5-dien-1-yl]oxyaniline.

Molecular Properties

Compound Name4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]-4-methylcyclohexa-1,5-dien-1-yl]oxyaniline
PubChem CID146407473
Molecular FormulaC28H30N2O2
Molecular Weight426.56 g/mol
Exact Mass426.23
IUPAC Name4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]-4-methylcyclohexa-1,5-dien-1-yl]oxyaniline
SMILESCC1(C(C)(C)c2ccc(Oc3ccc(N)cc3)cc2)C=CC(Oc2ccc(N)cc2)=CC1
InChIInChI=1S/C28H30N2O2/c1-27(2,20-4-10-23(11-5-20)31-24-12-6-21(29)7-13-24)28(3)18-16-26(17-19-28)32-25-14-8-22(30)9-15-25/h4-18H,19,29-30H2,1-3H3
InChIKeyJJDORLIAMQSBEM-UHFFFAOYSA-N
XLogP6.85
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 56.85
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-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]-4-methylcyclohexa-1,5-dien-1-yl]oxyaniline?
The IUPAC name of 4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]-4-methylcyclohexa-1,5-dien-1-yl]oxyaniline (CID 146407473) is 4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]-4-methylcyclohexa-1,5-dien-1-yl]oxyaniline.
What is the SMILES notation for 4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]-4-methylcyclohexa-1,5-dien-1-yl]oxyaniline?
The canonical SMILES for 4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]-4-methylcyclohexa-1,5-dien-1-yl]oxyaniline is CC1(C(C)(C)c2ccc(Oc3ccc(N)cc3)cc2)C=CC(Oc2ccc(N)cc2)=CC1.
What is the InChIKey of 4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]-4-methylcyclohexa-1,5-dien-1-yl]oxyaniline?
The InChIKey is JJDORLIAMQSBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2/c1-27(2,20-4-10-23(11-5-20)31-24-12-6-21(29)7-13-24)28(3)18-16-26(17-19-28)32-25-14-8-22(30)9-15-25/h4-18H,19,29-30H2,1-3H3.
What are the key properties of 4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]-4-methylcyclohexa-1,5-dien-1-yl]oxyaniline?
4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]-4-methylcyclohexa-1,5-dien-1-yl]oxyaniline has a molecular weight of 426.56 g/mol, XLogP of 6.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]-4-methylcyclohexa-1,5-dien-1-yl]oxyaniline is sourced from PubChem (CID 146407473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).