4-[4-[4-[2-[4-(4-aminophenoxy)-3-methylphenyl]propan-2-yl]-1-methylcyclohexyl]-2-methylphenoxy]aniline

C36H42N2O2 — CID 139709062

IUPAC4-[4-[4-[2-[4-(4-aminophenoxy)-3-methylphenyl]propan-2-yl]-1-methylcyclohexyl]-2-methylphenoxy]aniline
SMILESCc1cc(C2(C)CCC(C(C)(C)c3ccc(Oc4ccc(N)cc4)c(C)c3)CC2)ccc1Oc1ccc(N)cc1
InChIInChI=1S/C36H42N2O2/c1-24-22-27(6-16-33(24)39-31-12-8-29(37)9-13-31)35(3,4)26-18-20-36(5,21-19-26)28-7-17-34(25(2)23-28)40-32-14-10-30(38)11-15-32/h6-17,22-23,26H,18-21,37-38H2,1-5H3
InChIKeyCXWVTEYPKFWGAA-UHFFFAOYSA-N
MW534.74 g/mol
LogP9.48
Rot. Bonds7

About 4-[4-[4-[2-[4-(4-aminophenoxy)-3-methylphenyl]propan-2-yl]-1-methylcyclohexyl]-2-methylphenoxy]aniline

4-[4-[4-[2-[4-(4-aminophenoxy)-3-methylphenyl]propan-2-yl]-1-methylcyclohexyl]-2-methylphenoxy]aniline (PubChem CID 139709062) has the molecular formula C36H42N2O2 and a molecular weight of 534.74 g/mol. Its IUPAC name is 4-[4-[4-[2-[4-(4-aminophenoxy)-3-methylphenyl]propan-2-yl]-1-methylcyclohexyl]-2-methylphenoxy]aniline.

Molecular Properties

Compound Name4-[4-[4-[2-[4-(4-aminophenoxy)-3-methylphenyl]propan-2-yl]-1-methylcyclohexyl]-2-methylphenoxy]aniline
PubChem CID139709062
Molecular FormulaC36H42N2O2
Molecular Weight534.74 g/mol
Exact Mass534.32
IUPAC Name4-[4-[4-[2-[4-(4-aminophenoxy)-3-methylphenyl]propan-2-yl]-1-methylcyclohexyl]-2-methylphenoxy]aniline
SMILESCc1cc(C2(C)CCC(C(C)(C)c3ccc(Oc4ccc(N)cc4)c(C)c3)CC2)ccc1Oc1ccc(N)cc1
InChIInChI=1S/C36H42N2O2/c1-24-22-27(6-16-33(24)39-31-12-8-29(37)9-13-31)35(3,4)26-18-20-36(5,21-19-26)28-7-17-34(25(2)23-28)40-32-14-10-30(38)11-15-32/h6-17,22-23,26H,18-21,37-38H2,1-5H3
InChIKeyCXWVTEYPKFWGAA-UHFFFAOYSA-N
XLogP9.48
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.74
LogP ≤ 59.48
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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Related Compounds

2-methyl-4-[1-methyl-4-[2-[3-methyl-4-(3-methyl-4-nitrophenoxy)phenyl]propan-2-yl]cyclohexyl]-1-(3-methyl-4-nitrophenoxy)benzene
CID 139641828
4-[4-[2-[4-(4-aminophenoxy)-3-chlorophenyl]propan-2-yl]-2-chlorophenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)-3-methylphenyl]propan-2-yl]-2-methylphenoxy]aniline
CID 160545682
4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-methylaniline
CID 57004671
1-[1-methyl-4-[2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]cyclohexyl]-2-(4-nitrophenoxy)benzene
CID 139639943
4-[4-[2-[2-(4-aminophenoxy)-3-methylphenyl]-1-tricyclo[5.2.1.02,6]decanyl]-2-methylphenoxy]aniline
CID 54524749
4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-butylcyclohexyl]-2-methylphenoxy]-3-methylaniline
CID 139758884
4-[4-[2-[4-[2-[4-(4-aminophenoxy)-2,3-dimethylphenyl]propan-2-yl]phenyl]propan-2-yl]-2,3-dimethylphenoxy]aniline
CID 19020891
4-[4-[2-[4-(4-aminophenoxy)-3-cyclohexylphenyl]butan-2-yl]-2-cyclohexylphenoxy]aniline
CID 139880816
4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline
CID 69301255
4-[4-[1-[4-(4-aminophenoxy)phenyl]-2-methylcyclohexyl]phenoxy]aniline
CID 69009031
4-[4-[2-[4-(4-aminophenoxy)-3-propan-2-ylphenyl]propan-2-yl]-2-propan-2-ylphenoxy]aniline
CID 22908520
4-[4-[1-[4-(4-aminophenoxy)-3-fluorophenyl]cyclopentyl]-2-fluorophenoxy]aniline
CID 139669166

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[2-[4-(4-aminophenoxy)-3-methylphenyl]propan-2-yl]-1-methylcyclohexyl]-2-methylphenoxy]aniline?
The IUPAC name of 4-[4-[4-[2-[4-(4-aminophenoxy)-3-methylphenyl]propan-2-yl]-1-methylcyclohexyl]-2-methylphenoxy]aniline (CID 139709062) is 4-[4-[4-[2-[4-(4-aminophenoxy)-3-methylphenyl]propan-2-yl]-1-methylcyclohexyl]-2-methylphenoxy]aniline.
What is the SMILES notation for 4-[4-[4-[2-[4-(4-aminophenoxy)-3-methylphenyl]propan-2-yl]-1-methylcyclohexyl]-2-methylphenoxy]aniline?
The canonical SMILES for 4-[4-[4-[2-[4-(4-aminophenoxy)-3-methylphenyl]propan-2-yl]-1-methylcyclohexyl]-2-methylphenoxy]aniline is Cc1cc(C2(C)CCC(C(C)(C)c3ccc(Oc4ccc(N)cc4)c(C)c3)CC2)ccc1Oc1ccc(N)cc1.
What is the InChIKey of 4-[4-[4-[2-[4-(4-aminophenoxy)-3-methylphenyl]propan-2-yl]-1-methylcyclohexyl]-2-methylphenoxy]aniline?
The InChIKey is CXWVTEYPKFWGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N2O2/c1-24-22-27(6-16-33(24)39-31-12-8-29(37)9-13-31)35(3,4)26-18-20-36(5,21-19-26)28-7-17-34(25(2)23-28)40-32-14-10-30(38)11-15-32/h6-17,22-23,26H,18-21,37-38H2,1-5H3.
What are the key properties of 4-[4-[4-[2-[4-(4-aminophenoxy)-3-methylphenyl]propan-2-yl]-1-methylcyclohexyl]-2-methylphenoxy]aniline?
4-[4-[4-[2-[4-(4-aminophenoxy)-3-methylphenyl]propan-2-yl]-1-methylcyclohexyl]-2-methylphenoxy]aniline has a molecular weight of 534.74 g/mol, XLogP of 9.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[2-[4-(4-aminophenoxy)-3-methylphenyl]propan-2-yl]-1-methylcyclohexyl]-2-methylphenoxy]aniline is sourced from PubChem (CID 139709062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).