3-[4-[1-[4-(3-aminophenoxy)phenyl]-4-heptylcyclohexyl]phenoxy]aniline

C37H44N2O2 — CID 19873674

IUPAC3-[4-[1-[4-(3-aminophenoxy)phenyl]-4-heptylcyclohexyl]phenoxy]aniline
SMILESCCCCCCCC1CCC(c2ccc(Oc3cccc(N)c3)cc2)(c2ccc(Oc3cccc(N)c3)cc2)CC1
InChIInChI=1S/C37H44N2O2/c1-2-3-4-5-6-9-28-22-24-37(25-23-28,29-14-18-33(19-15-29)40-35-12-7-10-31(38)26-35)30-16-20-34(21-17-30)41-36-13-8-11-32(39)27-36/h7-8,10-21,26-28H,2-6,9,22-25,38-39H2,1H3
InChIKeyNJLVXUVYUGJHKX-UHFFFAOYSA-N
MW548.77 g/mol
LogP10.27
Rot. Bonds12

About 3-[4-[1-[4-(3-aminophenoxy)phenyl]-4-heptylcyclohexyl]phenoxy]aniline

3-[4-[1-[4-(3-aminophenoxy)phenyl]-4-heptylcyclohexyl]phenoxy]aniline (PubChem CID 19873674) has the molecular formula C37H44N2O2 and a molecular weight of 548.77 g/mol. Its IUPAC name is 3-[4-[1-[4-(3-aminophenoxy)phenyl]-4-heptylcyclohexyl]phenoxy]aniline.

Molecular Properties

Compound Name3-[4-[1-[4-(3-aminophenoxy)phenyl]-4-heptylcyclohexyl]phenoxy]aniline
PubChem CID19873674
Molecular FormulaC37H44N2O2
Molecular Weight548.77 g/mol
Exact Mass548.34
IUPAC Name3-[4-[1-[4-(3-aminophenoxy)phenyl]-4-heptylcyclohexyl]phenoxy]aniline
SMILESCCCCCCCC1CCC(c2ccc(Oc3cccc(N)c3)cc2)(c2ccc(Oc3cccc(N)c3)cc2)CC1
InChIInChI=1S/C37H44N2O2/c1-2-3-4-5-6-9-28-22-24-37(25-23-28,29-14-18-33(19-15-29)40-35-12-7-10-31(38)26-35)30-16-20-34(21-17-30)41-36-13-8-11-32(39)27-36/h7-8,10-21,26-28H,2-6,9,22-25,38-39H2,1H3
InChIKeyNJLVXUVYUGJHKX-UHFFFAOYSA-N
XLogP10.27
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.77
LogP ≤ 510.27
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'}

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Related Compounds

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)-3,5-dimethylphenyl]-4-(4-nonylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline
CID 19873644
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-aminophenoxy)-3,5-dimethylphenyl]-4-dodecylcyclohexyl]-2,6-dimethylphenoxy]aniline
CID 19873658
1-[4-[2-(4-decylcyclohexyl)ethyl]-1-[4-(4-nitrophenoxy)phenyl]cyclohexyl]-4-(4-nitrophenoxy)benzene
CID 57189896
1-(4-nitrophenoxy)-4-[1-[4-(4-nitrophenoxy)phenyl]-4-[2-(4-nonadecylcyclohexyl)ethyl]cyclohexyl]benzene
CID 54114865
[4-[4-[4-[2-(4-heptylcyclohexyl)ethyl]-1-[4-[4-(2-methylprop-2-enoyloxy)phenoxy]phenyl]cyclohexyl]phenoxy]phenyl] 2-methylprop-2-enoate
CID 89417616
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-tetradecylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline
CID 19873627
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 3-[4-[1-[4-(3-aminophenoxy)phenyl]-4-heptylcyclohexyl]phenoxy]aniline?
The IUPAC name of 3-[4-[1-[4-(3-aminophenoxy)phenyl]-4-heptylcyclohexyl]phenoxy]aniline (CID 19873674) is 3-[4-[1-[4-(3-aminophenoxy)phenyl]-4-heptylcyclohexyl]phenoxy]aniline.
What is the SMILES notation for 3-[4-[1-[4-(3-aminophenoxy)phenyl]-4-heptylcyclohexyl]phenoxy]aniline?
The canonical SMILES for 3-[4-[1-[4-(3-aminophenoxy)phenyl]-4-heptylcyclohexyl]phenoxy]aniline is CCCCCCCC1CCC(c2ccc(Oc3cccc(N)c3)cc2)(c2ccc(Oc3cccc(N)c3)cc2)CC1.
What is the InChIKey of 3-[4-[1-[4-(3-aminophenoxy)phenyl]-4-heptylcyclohexyl]phenoxy]aniline?
The InChIKey is NJLVXUVYUGJHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N2O2/c1-2-3-4-5-6-9-28-22-24-37(25-23-28,29-14-18-33(19-15-29)40-35-12-7-10-31(38)26-35)30-16-20-34(21-17-30)41-36-13-8-11-32(39)27-36/h7-8,10-21,26-28H,2-6,9,22-25,38-39H2,1H3.
What are the key properties of 3-[4-[1-[4-(3-aminophenoxy)phenyl]-4-heptylcyclohexyl]phenoxy]aniline?
3-[4-[1-[4-(3-aminophenoxy)phenyl]-4-heptylcyclohexyl]phenoxy]aniline has a molecular weight of 548.77 g/mol, XLogP of 10.27, 12 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)phenyl]-4-heptylcyclohexyl]phenoxy]aniline is sourced from PubChem (CID 19873674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).