(4,4-diaminocyclohexyl) acetate

C8H16N2O2 — CID 174708289

IUPAC(4,4-diaminocyclohexyl) acetate
SMILESCC(=O)OC1CCC(N)(N)CC1
InChIInChI=1S/C8H16N2O2/c1-6(11)12-7-2-4-8(9,10)5-3-7/h7H,2-5,9-10H2,1H3
InChIKeyGTTKQBBDXNXJOG-UHFFFAOYSA-N
MW172.23 g/mol
LogP0.11
Rot. Bonds1

About (4,4-diaminocyclohexyl) acetate

(4,4-diaminocyclohexyl) acetate (PubChem CID 174708289) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is (4,4-diaminocyclohexyl) acetate.

Molecular Properties

Compound Name(4,4-diaminocyclohexyl) acetate
PubChem CID174708289
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name(4,4-diaminocyclohexyl) acetate
SMILESCC(=O)OC1CCC(N)(N)CC1
InChIInChI=1S/C8H16N2O2/c1-6(11)12-7-2-4-8(9,10)5-3-7/h7H,2-5,9-10H2,1H3
InChIKeyGTTKQBBDXNXJOG-UHFFFAOYSA-N
XLogP0.11
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,4-dioxaspiro[4.5]decan-8-yl acetate
CID 45037040
(6-acetyloxycyclodecyl) acetate
CID 539578
cycloheptadecyl acetate
CID 57215828
7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-12-yl acetate
CID 171402327
azane;cyclohexyl acetate
CID 174554221
cyclohexyl acetate;dihydrochloride
CID 140971070
(4-ethyl-4-propan-2-ylcyclohexyl) acetate
CID 146244844
[4-(4-methoxycarbonyloxy-1-methylcyclohexyl)oxy-4-methylcyclohexyl] acetate
CID 59903872
lithium;carbanide;cyclohexyl acetate
CID 158677387
(4-acetamidocyclohexyl) acetate
CID 15442390
(1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl) acetate
CID 129162581
ethane;piperidin-4-yl acetate
CID 144574283

Frequently Asked Questions

What is the IUPAC name of (4,4-diaminocyclohexyl) acetate?
The IUPAC name of (4,4-diaminocyclohexyl) acetate (CID 174708289) is (4,4-diaminocyclohexyl) acetate.
What is the SMILES notation for (4,4-diaminocyclohexyl) acetate?
The canonical SMILES for (4,4-diaminocyclohexyl) acetate is CC(=O)OC1CCC(N)(N)CC1.
What is the InChIKey of (4,4-diaminocyclohexyl) acetate?
The InChIKey is GTTKQBBDXNXJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-6(11)12-7-2-4-8(9,10)5-3-7/h7H,2-5,9-10H2,1H3.
What are the key properties of (4,4-diaminocyclohexyl) acetate?
(4,4-diaminocyclohexyl) acetate has a molecular weight of 172.23 g/mol, XLogP of 0.11, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-diaminocyclohexyl) acetate is sourced from PubChem (CID 174708289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).