4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-octylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline

C48H64N2O2 — CID 19873635

IUPAC4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-octylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline
SMILESCCCCCCCCC1CCC(C2CCC(c3cc(C)c(Oc4ccc(N)cc4)c(C)c3)(c3cc(C)c(Oc4ccc(N)cc4)c(C)c3)CC2)CC1
InChIInChI=1S/C48H64N2O2/c1-6-7-8-9-10-11-12-37-13-15-38(16-14-37)39-25-27-48(28-26-39,40-29-33(2)46(34(3)30-40)51-44-21-17-42(49)18-22-44)41-31-35(4)47(36(5)32-41)52-45-23-19-43(50)20-24-45/h17-24,29-32,37-39H,6-16,25-28,49-50H2,1-5H3
InChIKeyAETHGJOVYBBVAL-UHFFFAOYSA-N
MW701.05 g/mol
LogP13.70
Rot. Bonds14

About 4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-octylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline

4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-octylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline (PubChem CID 19873635) has the molecular formula C48H64N2O2 and a molecular weight of 701.05 g/mol. Its IUPAC name is 4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-octylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline.

Molecular Properties

Compound Name4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-octylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline
PubChem CID19873635
Molecular FormulaC48H64N2O2
Molecular Weight701.05 g/mol
Exact Mass700.50
IUPAC Name4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-octylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline
SMILESCCCCCCCCC1CCC(C2CCC(c3cc(C)c(Oc4ccc(N)cc4)c(C)c3)(c3cc(C)c(Oc4ccc(N)cc4)c(C)c3)CC2)CC1
InChIInChI=1S/C48H64N2O2/c1-6-7-8-9-10-11-12-37-13-15-38(16-14-37)39-25-27-48(28-26-39,40-29-33(2)46(34(3)30-40)51-44-21-17-42(49)18-22-44)41-31-35(4)47(36(5)32-41)52-45-23-19-43(50)20-24-45/h17-24,29-32,37-39H,6-16,25-28,49-50H2,1-5H3
InChIKeyAETHGJOVYBBVAL-UHFFFAOYSA-N
XLogP13.70
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.05
LogP ≤ 513.70
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)-3,5-dimethylphenyl]-4-(4-octylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline with MolForge

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Related Compounds

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-pentylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline
CID 19873653
4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-dodecylcyclohexyl]-2,6-dimethylphenoxy]aniline
CID 19873658
3-[4-[1-[4-(3-aminophenoxy)-3,5-dimethylphenyl]-4-(4-nonylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline
CID 19873644
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
3-[4-[1-[4-(3-aminophenoxy)phenyl]-4-heptylcyclohexyl]phenoxy]aniline
CID 19873674
4-[4-[1-[4-(4-aminophenoxy)phenyl]-4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenoxy]aniline
CID 70662865
4-[1-(4-aminophenyl)-4-[(4-hexylcyclohexyl)methyl]cyclohexyl]aniline
CID 22316010
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
4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-butylcyclohexyl]-2-methylphenoxy]-3-methylaniline
CID 139758884
4-[1-(4-hydroxyphenyl)-4-(4-nonylcyclohexyl)cyclohexyl]phenol
CID 19873605

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-octylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline?
The IUPAC name of 4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-octylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline (CID 19873635) is 4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-octylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline.
What is the SMILES notation for 4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-octylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline?
The canonical SMILES for 4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-octylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline is CCCCCCCCC1CCC(C2CCC(c3cc(C)c(Oc4ccc(N)cc4)c(C)c3)(c3cc(C)c(Oc4ccc(N)cc4)c(C)c3)CC2)CC1.
What is the InChIKey of 4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-octylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline?
The InChIKey is AETHGJOVYBBVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H64N2O2/c1-6-7-8-9-10-11-12-37-13-15-38(16-14-37)39-25-27-48(28-26-39,40-29-33(2)46(34(3)30-40)51-44-21-17-42(49)18-22-44)41-31-35(4)47(36(5)32-41)52-45-23-19-43(50)20-24-45/h17-24,29-32,37-39H,6-16,25-28,49-50H2,1-5H3.
What are the key properties of 4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-octylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline?
4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-octylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline has a molecular weight of 701.05 g/mol, XLogP of 13.70, 14 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)-3,5-dimethylphenyl]-4-(4-octylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline is sourced from PubChem (CID 19873635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).