[1-[(3-amino-2-cyanophenoxy)methyl]cyclohexyl]methyl acetate

C17H22N2O3 — CID 66746462

IUPAC[1-[(3-amino-2-cyanophenoxy)methyl]cyclohexyl]methyl acetate
SMILESCC(=O)OCC1(COc2cccc(N)c2C#N)CCCCC1
InChIInChI=1S/C17H22N2O3/c1-13(20)21-11-17(8-3-2-4-9-17)12-22-16-7-5-6-15(19)14(16)10-18/h5-7H,2-4,8-9,11-12,19H2,1H3
InChIKeyJLVKAAGAJLVLQB-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.03
Rot. Bonds5

About [1-[(3-amino-2-cyanophenoxy)methyl]cyclohexyl]methyl acetate

[1-[(3-amino-2-cyanophenoxy)methyl]cyclohexyl]methyl acetate (PubChem CID 66746462) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is [1-[(3-amino-2-cyanophenoxy)methyl]cyclohexyl]methyl acetate.

Molecular Properties

Compound Name[1-[(3-amino-2-cyanophenoxy)methyl]cyclohexyl]methyl acetate
PubChem CID66746462
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name[1-[(3-amino-2-cyanophenoxy)methyl]cyclohexyl]methyl acetate
SMILESCC(=O)OCC1(COc2cccc(N)c2C#N)CCCCC1
InChIInChI=1S/C17H22N2O3/c1-13(20)21-11-17(8-3-2-4-9-17)12-22-16-7-5-6-15(19)14(16)10-18/h5-7H,2-4,8-9,11-12,19H2,1H3
InChIKeyJLVKAAGAJLVLQB-UHFFFAOYSA-N
XLogP3.03
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(3-amino-2-cyanophenoxy)methyl]cyclohexyl]methyl acetate?
The IUPAC name of [1-[(3-amino-2-cyanophenoxy)methyl]cyclohexyl]methyl acetate (CID 66746462) is [1-[(3-amino-2-cyanophenoxy)methyl]cyclohexyl]methyl acetate.
What is the SMILES notation for [1-[(3-amino-2-cyanophenoxy)methyl]cyclohexyl]methyl acetate?
The canonical SMILES for [1-[(3-amino-2-cyanophenoxy)methyl]cyclohexyl]methyl acetate is CC(=O)OCC1(COc2cccc(N)c2C#N)CCCCC1.
What is the InChIKey of [1-[(3-amino-2-cyanophenoxy)methyl]cyclohexyl]methyl acetate?
The InChIKey is JLVKAAGAJLVLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-13(20)21-11-17(8-3-2-4-9-17)12-22-16-7-5-6-15(19)14(16)10-18/h5-7H,2-4,8-9,11-12,19H2,1H3.
What are the key properties of [1-[(3-amino-2-cyanophenoxy)methyl]cyclohexyl]methyl acetate?
[1-[(3-amino-2-cyanophenoxy)methyl]cyclohexyl]methyl acetate has a molecular weight of 302.37 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-amino-2-cyanophenoxy)methyl]cyclohexyl]methyl acetate is sourced from PubChem (CID 66746462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).