4-[[1-[(4-aminophenoxy)methyl]cyclohex-3-en-1-yl]methoxy]aniline

C20H24N2O2 — CID 100959402

IUPAC4-[[1-[(4-aminophenoxy)methyl]cyclohex-3-en-1-yl]methoxy]aniline
SMILESNc1ccc(OCC2(COc3ccc(N)cc3)CC=CCC2)cc1
InChIInChI=1S/C20H24N2O2/c21-16-4-8-18(9-5-16)23-14-20(12-2-1-3-13-20)15-24-19-10-6-17(22)7-11-19/h1-2,4-11H,3,12-15,21-22H2
InChIKeyDAXVIHRLOGYUOI-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.04
Rot. Bonds6

About 4-[[1-[(4-aminophenoxy)methyl]cyclohex-3-en-1-yl]methoxy]aniline

4-[[1-[(4-aminophenoxy)methyl]cyclohex-3-en-1-yl]methoxy]aniline (PubChem CID 100959402) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 4-[[1-[(4-aminophenoxy)methyl]cyclohex-3-en-1-yl]methoxy]aniline.

Molecular Properties

Compound Name4-[[1-[(4-aminophenoxy)methyl]cyclohex-3-en-1-yl]methoxy]aniline
PubChem CID100959402
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name4-[[1-[(4-aminophenoxy)methyl]cyclohex-3-en-1-yl]methoxy]aniline
SMILESNc1ccc(OCC2(COc3ccc(N)cc3)CC=CCC2)cc1
InChIInChI=1S/C20H24N2O2/c21-16-4-8-18(9-5-16)23-14-20(12-2-1-3-13-20)15-24-19-10-6-17(22)7-11-19/h1-2,4-11H,3,12-15,21-22H2
InChIKeyDAXVIHRLOGYUOI-UHFFFAOYSA-N
XLogP4.04
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-aminophenoxy)methyl]cyclohex-3-en-1-yl]methoxy]aniline?
The IUPAC name of 4-[[1-[(4-aminophenoxy)methyl]cyclohex-3-en-1-yl]methoxy]aniline (CID 100959402) is 4-[[1-[(4-aminophenoxy)methyl]cyclohex-3-en-1-yl]methoxy]aniline.
What is the SMILES notation for 4-[[1-[(4-aminophenoxy)methyl]cyclohex-3-en-1-yl]methoxy]aniline?
The canonical SMILES for 4-[[1-[(4-aminophenoxy)methyl]cyclohex-3-en-1-yl]methoxy]aniline is Nc1ccc(OCC2(COc3ccc(N)cc3)CC=CCC2)cc1.
What is the InChIKey of 4-[[1-[(4-aminophenoxy)methyl]cyclohex-3-en-1-yl]methoxy]aniline?
The InChIKey is DAXVIHRLOGYUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c21-16-4-8-18(9-5-16)23-14-20(12-2-1-3-13-20)15-24-19-10-6-17(22)7-11-19/h1-2,4-11H,3,12-15,21-22H2.
What are the key properties of 4-[[1-[(4-aminophenoxy)methyl]cyclohex-3-en-1-yl]methoxy]aniline?
4-[[1-[(4-aminophenoxy)methyl]cyclohex-3-en-1-yl]methoxy]aniline has a molecular weight of 324.42 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(4-aminophenoxy)methyl]cyclohex-3-en-1-yl]methoxy]aniline is sourced from PubChem (CID 100959402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).