(3,5-diaminophenyl)methyl 2-cyclohexylacetate

C15H22N2O2 — CID 89125069

IUPAC(3,5-diaminophenyl)methyl 2-cyclohexylacetate
SMILESNc1cc(N)cc(COC(=O)CC2CCCCC2)c1
InChIInChI=1S/C15H22N2O2/c16-13-6-12(7-14(17)9-13)10-19-15(18)8-11-4-2-1-3-5-11/h6-7,9,11H,1-5,8,10,16-17H2
InChIKeyZBCIFMMWIRYCLK-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.86
Rot. Bonds4

About (3,5-diaminophenyl)methyl 2-cyclohexylacetate

(3,5-diaminophenyl)methyl 2-cyclohexylacetate (PubChem CID 89125069) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is (3,5-diaminophenyl)methyl 2-cyclohexylacetate.

Molecular Properties

Compound Name(3,5-diaminophenyl)methyl 2-cyclohexylacetate
PubChem CID89125069
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name(3,5-diaminophenyl)methyl 2-cyclohexylacetate
SMILESNc1cc(N)cc(COC(=O)CC2CCCCC2)c1
InChIInChI=1S/C15H22N2O2/c16-13-6-12(7-14(17)9-13)10-19-15(18)8-11-4-2-1-3-5-11/h6-7,9,11H,1-5,8,10,16-17H2
InChIKeyZBCIFMMWIRYCLK-UHFFFAOYSA-N
XLogP2.86
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-fluorophenyl)methyl 2-cyclopentylacetate
CID 78760193
1,3-benzodioxol-5-ylmethyl 2-cyclopentylacetate
CID 55313867
(4-cyanophenyl)methyl 2-cyclopentylacetate
CID 2405362
cis-(3,5-diaminophenyl)methyl (1S,2R)-2-aminocyclohexane-1-carboxylate
CID 170211260
benzyl 2-cyclohexylacetate;2-methylbenzene-1,3-dicarboxylic acid
CID 174482576
benzyl 2-[(1S,3R)-3-methylcyclohexyl]acetate
CID 135265580
2-[2-[2-(2-cyclohexylacetyl)oxyethoxy]cyclohexyl]oxyethyl 2-cyclohexylacetate
CID 153456013
[4-[(2-cyclohexylacetyl)oxymethoxy]cyclohexyl]oxymethyl 2-cyclohexylacetate
CID 153456033
cyclopentyl 2-cyclohexylacetate;hydrochloride
CID 174567498
cyanomethyl 2-cyclohexylacetate
CID 101408563
benzyl 2-(4-methylcyclohexyl)acetate
CID 147419326
benzyl 2-(4-oxocyclohexyl)acetate
CID 58069819

Frequently Asked Questions

What is the IUPAC name of (3,5-diaminophenyl)methyl 2-cyclohexylacetate?
The IUPAC name of (3,5-diaminophenyl)methyl 2-cyclohexylacetate (CID 89125069) is (3,5-diaminophenyl)methyl 2-cyclohexylacetate.
What is the SMILES notation for (3,5-diaminophenyl)methyl 2-cyclohexylacetate?
The canonical SMILES for (3,5-diaminophenyl)methyl 2-cyclohexylacetate is Nc1cc(N)cc(COC(=O)CC2CCCCC2)c1.
What is the InChIKey of (3,5-diaminophenyl)methyl 2-cyclohexylacetate?
The InChIKey is ZBCIFMMWIRYCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c16-13-6-12(7-14(17)9-13)10-19-15(18)8-11-4-2-1-3-5-11/h6-7,9,11H,1-5,8,10,16-17H2.
What are the key properties of (3,5-diaminophenyl)methyl 2-cyclohexylacetate?
(3,5-diaminophenyl)methyl 2-cyclohexylacetate has a molecular weight of 262.35 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-diaminophenyl)methyl 2-cyclohexylacetate is sourced from PubChem (CID 89125069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).