4-[4-[2-[4-(4-aminophenoxy)-3-cyclohexylphenyl]butan-2-yl]-2-cyclohexylphenoxy]aniline

C40H48N2O2 — CID 139880816

IUPAC4-[4-[2-[4-(4-aminophenoxy)-3-cyclohexylphenyl]butan-2-yl]-2-cyclohexylphenoxy]aniline
SMILESCCC(C)(c1ccc(Oc2ccc(N)cc2)c(C2CCCCC2)c1)c1ccc(Oc2ccc(N)cc2)c(C2CCCCC2)c1
InChIInChI=1S/C40H48N2O2/c1-3-40(2,30-14-24-38(43-34-20-16-32(41)17-21-34)36(26-30)28-10-6-4-7-11-28)31-15-25-39(44-35-22-18-33(42)19-23-35)37(27-31)29-12-8-5-9-13-29/h14-29H,3-13,41-42H2,1-2H3
InChIKeyJIYBASHKQVSBOJ-UHFFFAOYSA-N
MW588.84 g/mol
LogP11.25
Rot. Bonds9

About 4-[4-[2-[4-(4-aminophenoxy)-3-cyclohexylphenyl]butan-2-yl]-2-cyclohexylphenoxy]aniline

4-[4-[2-[4-(4-aminophenoxy)-3-cyclohexylphenyl]butan-2-yl]-2-cyclohexylphenoxy]aniline (PubChem CID 139880816) has the molecular formula C40H48N2O2 and a molecular weight of 588.84 g/mol. Its IUPAC name is 4-[4-[2-[4-(4-aminophenoxy)-3-cyclohexylphenyl]butan-2-yl]-2-cyclohexylphenoxy]aniline.

Molecular Properties

Compound Name4-[4-[2-[4-(4-aminophenoxy)-3-cyclohexylphenyl]butan-2-yl]-2-cyclohexylphenoxy]aniline
PubChem CID139880816
Molecular FormulaC40H48N2O2
Molecular Weight588.84 g/mol
Exact Mass588.37
IUPAC Name4-[4-[2-[4-(4-aminophenoxy)-3-cyclohexylphenyl]butan-2-yl]-2-cyclohexylphenoxy]aniline
SMILESCCC(C)(c1ccc(Oc2ccc(N)cc2)c(C2CCCCC2)c1)c1ccc(Oc2ccc(N)cc2)c(C2CCCCC2)c1
InChIInChI=1S/C40H48N2O2/c1-3-40(2,30-14-24-38(43-34-20-16-32(41)17-21-34)36(26-30)28-10-6-4-7-11-28)31-15-25-39(44-35-22-18-33(42)19-23-35)37(27-31)29-12-8-5-9-13-29/h14-29H,3-13,41-42H2,1-2H3
InChIKeyJIYBASHKQVSBOJ-UHFFFAOYSA-N
XLogP11.25
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.84
LogP ≤ 511.25
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)-3-cyclohexylphenyl]butan-2-yl]-2-cyclohexylphenoxy]aniline?
The IUPAC name of 4-[4-[2-[4-(4-aminophenoxy)-3-cyclohexylphenyl]butan-2-yl]-2-cyclohexylphenoxy]aniline (CID 139880816) is 4-[4-[2-[4-(4-aminophenoxy)-3-cyclohexylphenyl]butan-2-yl]-2-cyclohexylphenoxy]aniline.
What is the SMILES notation for 4-[4-[2-[4-(4-aminophenoxy)-3-cyclohexylphenyl]butan-2-yl]-2-cyclohexylphenoxy]aniline?
The canonical SMILES for 4-[4-[2-[4-(4-aminophenoxy)-3-cyclohexylphenyl]butan-2-yl]-2-cyclohexylphenoxy]aniline is CCC(C)(c1ccc(Oc2ccc(N)cc2)c(C2CCCCC2)c1)c1ccc(Oc2ccc(N)cc2)c(C2CCCCC2)c1.
What is the InChIKey of 4-[4-[2-[4-(4-aminophenoxy)-3-cyclohexylphenyl]butan-2-yl]-2-cyclohexylphenoxy]aniline?
The InChIKey is JIYBASHKQVSBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N2O2/c1-3-40(2,30-14-24-38(43-34-20-16-32(41)17-21-34)36(26-30)28-10-6-4-7-11-28)31-15-25-39(44-35-22-18-33(42)19-23-35)37(27-31)29-12-8-5-9-13-29/h14-29H,3-13,41-42H2,1-2H3.
What are the key properties of 4-[4-[2-[4-(4-aminophenoxy)-3-cyclohexylphenyl]butan-2-yl]-2-cyclohexylphenoxy]aniline?
4-[4-[2-[4-(4-aminophenoxy)-3-cyclohexylphenyl]butan-2-yl]-2-cyclohexylphenoxy]aniline has a molecular weight of 588.84 g/mol, XLogP of 11.25, 9 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)-3-cyclohexylphenyl]butan-2-yl]-2-cyclohexylphenoxy]aniline is sourced from PubChem (CID 139880816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).