4-[4-[1-[4-(4-aminophenoxy)phenyl]-2-methylcyclohexyl]phenoxy]aniline

C31H32N2O2 — CID 69009031

IUPAC4-[4-[1-[4-(4-aminophenoxy)phenyl]-2-methylcyclohexyl]phenoxy]aniline
SMILESCC1CCCCC1(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1
InChIInChI=1S/C31H32N2O2/c1-22-4-2-3-21-31(22,23-5-13-27(14-6-23)34-29-17-9-25(32)10-18-29)24-7-15-28(16-8-24)35-30-19-11-26(33)12-20-30/h5-20,22H,2-4,21,32-33H2,1H3
InChIKeyROYRXCJFUUDFMU-UHFFFAOYSA-N
MW464.61 g/mol
LogP7.93
Rot. Bonds6

About 4-[4-[1-[4-(4-aminophenoxy)phenyl]-2-methylcyclohexyl]phenoxy]aniline

4-[4-[1-[4-(4-aminophenoxy)phenyl]-2-methylcyclohexyl]phenoxy]aniline (PubChem CID 69009031) has the molecular formula C31H32N2O2 and a molecular weight of 464.61 g/mol. Its IUPAC name is 4-[4-[1-[4-(4-aminophenoxy)phenyl]-2-methylcyclohexyl]phenoxy]aniline.

Molecular Properties

Compound Name4-[4-[1-[4-(4-aminophenoxy)phenyl]-2-methylcyclohexyl]phenoxy]aniline
PubChem CID69009031
Molecular FormulaC31H32N2O2
Molecular Weight464.61 g/mol
Exact Mass464.25
IUPAC Name4-[4-[1-[4-(4-aminophenoxy)phenyl]-2-methylcyclohexyl]phenoxy]aniline
SMILESCC1CCCCC1(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1
InChIInChI=1S/C31H32N2O2/c1-22-4-2-3-21-31(22,23-5-13-27(14-6-23)34-29-17-9-25(32)10-18-29)24-7-15-28(16-8-24)35-30-19-11-26(33)12-20-30/h5-20,22H,2-4,21,32-33H2,1H3
InChIKeyROYRXCJFUUDFMU-UHFFFAOYSA-N
XLogP7.93
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[4-(4-aminophenoxy)phenyl]-2-methylcyclohexyl]phenoxy]aniline?
The IUPAC name of 4-[4-[1-[4-(4-aminophenoxy)phenyl]-2-methylcyclohexyl]phenoxy]aniline (CID 69009031) is 4-[4-[1-[4-(4-aminophenoxy)phenyl]-2-methylcyclohexyl]phenoxy]aniline.
What is the SMILES notation for 4-[4-[1-[4-(4-aminophenoxy)phenyl]-2-methylcyclohexyl]phenoxy]aniline?
The canonical SMILES for 4-[4-[1-[4-(4-aminophenoxy)phenyl]-2-methylcyclohexyl]phenoxy]aniline is CC1CCCCC1(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1.
What is the InChIKey of 4-[4-[1-[4-(4-aminophenoxy)phenyl]-2-methylcyclohexyl]phenoxy]aniline?
The InChIKey is ROYRXCJFUUDFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O2/c1-22-4-2-3-21-31(22,23-5-13-27(14-6-23)34-29-17-9-25(32)10-18-29)24-7-15-28(16-8-24)35-30-19-11-26(33)12-20-30/h5-20,22H,2-4,21,32-33H2,1H3.
What are the key properties of 4-[4-[1-[4-(4-aminophenoxy)phenyl]-2-methylcyclohexyl]phenoxy]aniline?
4-[4-[1-[4-(4-aminophenoxy)phenyl]-2-methylcyclohexyl]phenoxy]aniline has a molecular weight of 464.61 g/mol, XLogP of 7.93, 6 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]-2-methylcyclohexyl]phenoxy]aniline is sourced from PubChem (CID 69009031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).