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

C49H66N2O2 — CID 19873644

IUPAC3-[4-[1-[4-(3-aminophenoxy)-3,5-dimethylphenyl]-4-(4-nonylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline
SMILESCCCCCCCCCC1CCC(C2CCC(c3cc(C)c(Oc4cccc(N)c4)c(C)c3)(c3cc(C)c(Oc4cccc(N)c4)c(C)c3)CC2)CC1
InChIInChI=1S/C49H66N2O2/c1-6-7-8-9-10-11-12-15-38-20-22-39(23-21-38)40-24-26-49(27-25-40,41-28-34(2)47(35(3)29-41)52-45-18-13-16-43(50)32-45)42-30-36(4)48(37(5)31-42)53-46-19-14-17-44(51)33-46/h13-14,16-19,28-33,38-40H,6-12,15,20-27,50-51H2,1-5H3
InChIKeyVCYAIBQDUAJJBN-UHFFFAOYSA-N
MW715.08 g/mol
LogP14.09
Rot. Bonds15

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

3-[4-[1-[4-(3-aminophenoxy)-3,5-dimethylphenyl]-4-(4-nonylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline (PubChem CID 19873644) has the molecular formula C49H66N2O2 and a molecular weight of 715.08 g/mol. Its IUPAC name is 3-[4-[1-[4-(3-aminophenoxy)-3,5-dimethylphenyl]-4-(4-nonylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline.

Molecular Properties

Compound Name3-[4-[1-[4-(3-aminophenoxy)-3,5-dimethylphenyl]-4-(4-nonylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline
PubChem CID19873644
Molecular FormulaC49H66N2O2
Molecular Weight715.08 g/mol
Exact Mass714.51
IUPAC Name3-[4-[1-[4-(3-aminophenoxy)-3,5-dimethylphenyl]-4-(4-nonylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline
SMILESCCCCCCCCCC1CCC(C2CCC(c3cc(C)c(Oc4cccc(N)c4)c(C)c3)(c3cc(C)c(Oc4cccc(N)c4)c(C)c3)CC2)CC1
InChIInChI=1S/C49H66N2O2/c1-6-7-8-9-10-11-12-15-38-20-22-39(23-21-38)40-24-26-49(27-25-40,41-28-34(2)47(35(3)29-41)52-45-18-13-16-43(50)32-45)42-30-36(4)48(37(5)31-42)53-46-19-14-17-44(51)33-46/h13-14,16-19,28-33,38-40H,6-12,15,20-27,50-51H2,1-5H3
InChIKeyVCYAIBQDUAJJBN-UHFFFAOYSA-N
XLogP14.09
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.08
LogP ≤ 514.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-[4-[1-[4-(3-aminophenoxy)-3,5-dimethylphenyl]-4-(4-nonylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-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
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
3-[4-[1-[4-(3-aminophenoxy)phenyl]-4-heptylcyclohexyl]phenoxy]aniline
CID 19873674
4-[1-(4-hydroxyphenyl)-4-(4-nonylcyclohexyl)cyclohexyl]phenol
CID 19873605
4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-butylcyclohexyl]-2-methylphenoxy]-3-methylaniline
CID 139758884
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-aminophenoxy)phenyl]-4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenoxy]aniline
CID 70662865

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[4-(3-aminophenoxy)-3,5-dimethylphenyl]-4-(4-nonylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline?
The IUPAC name of 3-[4-[1-[4-(3-aminophenoxy)-3,5-dimethylphenyl]-4-(4-nonylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline (CID 19873644) is 3-[4-[1-[4-(3-aminophenoxy)-3,5-dimethylphenyl]-4-(4-nonylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline.
What is the SMILES notation for 3-[4-[1-[4-(3-aminophenoxy)-3,5-dimethylphenyl]-4-(4-nonylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline?
The canonical SMILES for 3-[4-[1-[4-(3-aminophenoxy)-3,5-dimethylphenyl]-4-(4-nonylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline is CCCCCCCCCC1CCC(C2CCC(c3cc(C)c(Oc4cccc(N)c4)c(C)c3)(c3cc(C)c(Oc4cccc(N)c4)c(C)c3)CC2)CC1.
What is the InChIKey of 3-[4-[1-[4-(3-aminophenoxy)-3,5-dimethylphenyl]-4-(4-nonylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline?
The InChIKey is VCYAIBQDUAJJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H66N2O2/c1-6-7-8-9-10-11-12-15-38-20-22-39(23-21-38)40-24-26-49(27-25-40,41-28-34(2)47(35(3)29-41)52-45-18-13-16-43(50)32-45)42-30-36(4)48(37(5)31-42)53-46-19-14-17-44(51)33-46/h13-14,16-19,28-33,38-40H,6-12,15,20-27,50-51H2,1-5H3.
What are the key properties of 3-[4-[1-[4-(3-aminophenoxy)-3,5-dimethylphenyl]-4-(4-nonylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline?
3-[4-[1-[4-(3-aminophenoxy)-3,5-dimethylphenyl]-4-(4-nonylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline has a molecular weight of 715.08 g/mol, XLogP of 14.09, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[4-(3-aminophenoxy)-3,5-dimethylphenyl]-4-(4-nonylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline is sourced from PubChem (CID 19873644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).