4-[4-[1-[4-(4-aminophenoxy)phenyl]-4-(1-pentylcyclohexyl)cyclohexyl]phenoxy]aniline

C41H50N2O2 — CID 141259113

IUPAC4-[4-[1-[4-(4-aminophenoxy)phenyl]-4-(1-pentylcyclohexyl)cyclohexyl]phenoxy]aniline
SMILESCCCCCC1(C2CCC(c3ccc(Oc4ccc(N)cc4)cc3)(c3ccc(Oc4ccc(N)cc4)cc3)CC2)CCCCC1
InChIInChI=1S/C41H50N2O2/c1-2-3-5-26-40(27-6-4-7-28-40)31-24-29-41(30-25-31,32-8-16-36(17-9-32)44-38-20-12-34(42)13-21-38)33-10-18-37(19-11-33)45-39-22-14-35(43)15-23-39/h8-23,31H,2-7,24-30,42-43H2,1H3
InChIKeyDCUAEQPYCADGPG-UHFFFAOYSA-N
MW602.86 g/mol
LogP11.44
Rot. Bonds11

About 4-[4-[1-[4-(4-aminophenoxy)phenyl]-4-(1-pentylcyclohexyl)cyclohexyl]phenoxy]aniline

4-[4-[1-[4-(4-aminophenoxy)phenyl]-4-(1-pentylcyclohexyl)cyclohexyl]phenoxy]aniline (PubChem CID 141259113) has the molecular formula C41H50N2O2 and a molecular weight of 602.86 g/mol. Its IUPAC name is 4-[4-[1-[4-(4-aminophenoxy)phenyl]-4-(1-pentylcyclohexyl)cyclohexyl]phenoxy]aniline.

Molecular Properties

Compound Name4-[4-[1-[4-(4-aminophenoxy)phenyl]-4-(1-pentylcyclohexyl)cyclohexyl]phenoxy]aniline
PubChem CID141259113
Molecular FormulaC41H50N2O2
Molecular Weight602.86 g/mol
Exact Mass602.39
IUPAC Name4-[4-[1-[4-(4-aminophenoxy)phenyl]-4-(1-pentylcyclohexyl)cyclohexyl]phenoxy]aniline
SMILESCCCCCC1(C2CCC(c3ccc(Oc4ccc(N)cc4)cc3)(c3ccc(Oc4ccc(N)cc4)cc3)CC2)CCCCC1
InChIInChI=1S/C41H50N2O2/c1-2-3-5-26-40(27-6-4-7-28-40)31-24-29-41(30-25-31,32-8-16-36(17-9-32)44-38-20-12-34(42)13-21-38)33-10-18-37(19-11-33)45-39-22-14-35(43)15-23-39/h8-23,31H,2-7,24-30,42-43H2,1H3
InChIKeyDCUAEQPYCADGPG-UHFFFAOYSA-N
XLogP11.44
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.86
LogP ≤ 511.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[4-[1-[4-(4-aminophenoxy)phenyl]-4-(1-pentylcyclohexyl)cyclohexyl]phenoxy]aniline with MolForge

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Related Compounds

4-[4-[1-[4-(4-aminophenoxy)phenyl]-4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenoxy]aniline
CID 70662865
3-[4-[1-[4-(3-aminophenoxy)phenyl]-4-heptylcyclohexyl]phenoxy]aniline
CID 19873674
3-[4-[1-[4-(3-aminophenoxy)phenyl]-4-(4-pentadecylcyclohexyl)cyclohexyl]phenoxy]aniline;3-[4-[1-[4-(3-aminophenoxy)phenyl]-4-(4-tetradecylcyclohexyl)cyclohexyl]phenoxy]aniline
CID 160676942
4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-dodecylcyclohexyl]-2,6-dimethylphenoxy]aniline
CID 19873658
4-[1-(4-aminophenyl)-4-[(4-hexylcyclohexyl)methyl]cyclohexyl]aniline
CID 22316010
4-[4-[1-[4-(4-aminophenoxy)phenyl]-2-methylcyclohexyl]phenoxy]aniline
CID 69009031
4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-pentylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline
CID 19873653
1-butyl-1-cycloheptylcycloheptane
CID 140610618
4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-tetradecylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline
CID 19873627
4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-octylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline
CID 19873635
4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline
CID 22316145
4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-octylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline
CID 22316086

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[4-(4-aminophenoxy)phenyl]-4-(1-pentylcyclohexyl)cyclohexyl]phenoxy]aniline?
The IUPAC name of 4-[4-[1-[4-(4-aminophenoxy)phenyl]-4-(1-pentylcyclohexyl)cyclohexyl]phenoxy]aniline (CID 141259113) is 4-[4-[1-[4-(4-aminophenoxy)phenyl]-4-(1-pentylcyclohexyl)cyclohexyl]phenoxy]aniline.
What is the SMILES notation for 4-[4-[1-[4-(4-aminophenoxy)phenyl]-4-(1-pentylcyclohexyl)cyclohexyl]phenoxy]aniline?
The canonical SMILES for 4-[4-[1-[4-(4-aminophenoxy)phenyl]-4-(1-pentylcyclohexyl)cyclohexyl]phenoxy]aniline is CCCCCC1(C2CCC(c3ccc(Oc4ccc(N)cc4)cc3)(c3ccc(Oc4ccc(N)cc4)cc3)CC2)CCCCC1.
What is the InChIKey of 4-[4-[1-[4-(4-aminophenoxy)phenyl]-4-(1-pentylcyclohexyl)cyclohexyl]phenoxy]aniline?
The InChIKey is DCUAEQPYCADGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N2O2/c1-2-3-5-26-40(27-6-4-7-28-40)31-24-29-41(30-25-31,32-8-16-36(17-9-32)44-38-20-12-34(42)13-21-38)33-10-18-37(19-11-33)45-39-22-14-35(43)15-23-39/h8-23,31H,2-7,24-30,42-43H2,1H3.
What are the key properties of 4-[4-[1-[4-(4-aminophenoxy)phenyl]-4-(1-pentylcyclohexyl)cyclohexyl]phenoxy]aniline?
4-[4-[1-[4-(4-aminophenoxy)phenyl]-4-(1-pentylcyclohexyl)cyclohexyl]phenoxy]aniline has a molecular weight of 602.86 g/mol, XLogP of 11.44, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[4-(4-aminophenoxy)phenyl]-4-(1-pentylcyclohexyl)cyclohexyl]phenoxy]aniline is sourced from PubChem (CID 141259113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).