3-[4-[1-[4-(3-amino-2-methylphenoxy)-3-tert-butylphenyl]cyclohexyl]-2-tert-butylphenoxy]-2-methylaniline

C40H50N2O2 — CID 139899831

About 3-[4-[1-[4-(3-amino-2-methylphenoxy)-3-tert-butylphenyl]cyclohexyl]-2-tert-butylphenoxy]-2-methylaniline

3-[4-[1-[4-(3-amino-2-methylphenoxy)-3-tert-butylphenyl]cyclohexyl]-2-tert-butylphenoxy]-2-methylaniline (PubChem CID 139899831) has the molecular formula C40H50N2O2 and a molecular weight of 590.85 g/mol. Its IUPAC name is 3-[4-[1-[4-(3-amino-2-methylphenoxy)-3-tert-butylphenyl]cyclohexyl]-2-tert-butylphenoxy]-2-methylaniline.

Molecular Properties

• Compound Name: 3-[4-[1-[4-(3-amino-2-methylphenoxy)-3-tert-butylphenyl]cyclohexyl]-2-tert-butylphenoxy]-2-methylaniline
• PubChem CID: 139899831
• Molecular Formula: C40H50N2O2
• Molecular Weight: 590.85 g/mol
• Exact Mass: 590.39
• IUPAC Name: 3-[4-[1-[4-(3-amino-2-methylphenoxy)-3-tert-butylphenyl]cyclohexyl]-2-tert-butylphenoxy]-2-methylaniline
• SMILES: Cc1c(N)cccc1Oc1ccc(C2(c3ccc(Oc4cccc(N)c4C)c(C(C)(C)C)c3)CCCCC2)cc1C(C)(C)C
• InChI: InChI=1S/C40H50N2O2/c1-26-32(41)14-12-16-34(26)43-36-20-18-28(24-30(36)38(3,4)5)40(22-10-9-11-23-40)29-19-21-37(31(25-29)39(6,7)8)44-35-17-13-15-33(42)27(35)2/h12-21,24-25H,9-11,22-23,41-42H2,1-8H3
• InChIKey: BMQFNAOSOKHKDB-UHFFFAOYSA-N
• XLogP: 10.90
• TPSA: 70.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.85
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[4-(3-amino-2-methylphenoxy)-3-tert-butylphenyl]cyclohexyl]-2-tert-butylphenoxy]-2-methylaniline?

The IUPAC name of 3-[4-[1-[4-(3-amino-2-methylphenoxy)-3-tert-butylphenyl]cyclohexyl]-2-tert-butylphenoxy]-2-methylaniline (CID 139899831) is 3-[4-[1-[4-(3-amino-2-methylphenoxy)-3-tert-butylphenyl]cyclohexyl]-2-tert-butylphenoxy]-2-methylaniline.

What is the SMILES notation for 3-[4-[1-[4-(3-amino-2-methylphenoxy)-3-tert-butylphenyl]cyclohexyl]-2-tert-butylphenoxy]-2-methylaniline?

The canonical SMILES for 3-[4-[1-[4-(3-amino-2-methylphenoxy)-3-tert-butylphenyl]cyclohexyl]-2-tert-butylphenoxy]-2-methylaniline is Cc1c(N)cccc1Oc1ccc(C2(c3ccc(Oc4cccc(N)c4C)c(C(C)(C)C)c3)CCCCC2)cc1C(C)(C)C.

What is the InChIKey of 3-[4-[1-[4-(3-amino-2-methylphenoxy)-3-tert-butylphenyl]cyclohexyl]-2-tert-butylphenoxy]-2-methylaniline?

The InChIKey is BMQFNAOSOKHKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N2O2/c1-26-32(41)14-12-16-34(26)43-36-20-18-28(24-30(36)38(3,4)5)40(22-10-9-11-23-40)29-19-21-37(31(25-29)39(6,7)8)44-35-17-13-15-33(42)27(35)2/h12-21,24-25H,9-11,22-23,41-42H2,1-8H3.

What are the key properties of 3-[4-[1-[4-(3-amino-2-methylphenoxy)-3-tert-butylphenyl]cyclohexyl]-2-tert-butylphenoxy]-2-methylaniline?

3-[4-[1-[4-(3-amino-2-methylphenoxy)-3-tert-butylphenyl]cyclohexyl]-2-tert-butylphenoxy]-2-methylaniline has a molecular weight of 590.85 g/mol, XLogP of 10.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[4-(3-amino-2-methylphenoxy)-3-tert-butylphenyl]cyclohexyl]-2-tert-butylphenoxy]-2-methylaniline is sourced from PubChem (CID 139899831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).