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

C54H76N2O2 — CID 19873627

IUPAC4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-tetradecylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline
SMILESCCCCCCCCCCCCCCC1CCC(C2CCC(c3cc(C)c(Oc4ccc(N)cc4)c(C)c3)(c3cc(C)c(Oc4ccc(N)cc4)c(C)c3)CC2)CC1
InChIInChI=1S/C54H76N2O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-43-19-21-44(22-20-43)45-31-33-54(34-32-45,46-35-39(2)52(40(3)36-46)57-50-27-23-48(55)24-28-50)47-37-41(4)53(42(5)38-47)58-51-29-25-49(56)26-30-51/h23-30,35-38,43-45H,6-22,31-34,55-56H2,1-5H3
InChIKeyLBLVBGMVPKFLRE-UHFFFAOYSA-N
MW785.21 g/mol
LogP16.04
Rot. Bonds20

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

4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-tetradecylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline (PubChem CID 19873627) has the molecular formula C54H76N2O2 and a molecular weight of 785.21 g/mol. Its IUPAC name is 4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-tetradecylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline.

Molecular Properties

Compound Name4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-tetradecylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline
PubChem CID19873627
Molecular FormulaC54H76N2O2
Molecular Weight785.21 g/mol
Exact Mass784.59
IUPAC Name4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-tetradecylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline
SMILESCCCCCCCCCCCCCCC1CCC(C2CCC(c3cc(C)c(Oc4ccc(N)cc4)c(C)c3)(c3cc(C)c(Oc4ccc(N)cc4)c(C)c3)CC2)CC1
InChIInChI=1S/C54H76N2O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-43-19-21-44(22-20-43)45-31-33-54(34-32-45,46-35-39(2)52(40(3)36-46)57-50-27-23-48(55)24-28-50)47-37-41(4)53(42(5)38-47)58-51-29-25-49(56)26-30-51/h23-30,35-38,43-45H,6-22,31-34,55-56H2,1-5H3
InChIKeyLBLVBGMVPKFLRE-UHFFFAOYSA-N
XLogP16.04
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.21
LogP ≤ 516.04
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-tetradecylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline with MolForge

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Related Compounds

4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-octylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline
CID 19873635
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-tetradecylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline?
The IUPAC name of 4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-tetradecylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline (CID 19873627) is 4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-tetradecylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline.
What is the SMILES notation for 4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-tetradecylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline?
The canonical SMILES for 4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-tetradecylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline is CCCCCCCCCCCCCCC1CCC(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-tetradecylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline?
The InChIKey is LBLVBGMVPKFLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H76N2O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-43-19-21-44(22-20-43)45-31-33-54(34-32-45,46-35-39(2)52(40(3)36-46)57-50-27-23-48(55)24-28-50)47-37-41(4)53(42(5)38-47)58-51-29-25-49(56)26-30-51/h23-30,35-38,43-45H,6-22,31-34,55-56H2,1-5H3.
What are the key properties of 4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-tetradecylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline?
4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-tetradecylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline has a molecular weight of 785.21 g/mol, XLogP of 16.04, 20 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-tetradecylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline is sourced from PubChem (CID 19873627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).