[1-(aminomethyl)-4-propan-2-ylcyclohexyl] acetate

C12H23NO2 — CID 69292286

IUPAC[1-(aminomethyl)-4-propan-2-ylcyclohexyl] acetate
SMILESCC(=O)OC1(CN)CCC(C(C)C)CC1
InChIInChI=1S/C12H23NO2/c1-9(2)11-4-6-12(8-13,7-5-11)15-10(3)14/h9,11H,4-8,13H2,1-3H3
InChIKeyABUMOPMXXIBNHR-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.09
Rot. Bonds3

About [1-(aminomethyl)-4-propan-2-ylcyclohexyl] acetate

[1-(aminomethyl)-4-propan-2-ylcyclohexyl] acetate (PubChem CID 69292286) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is [1-(aminomethyl)-4-propan-2-ylcyclohexyl] acetate.

Molecular Properties

Compound Name[1-(aminomethyl)-4-propan-2-ylcyclohexyl] acetate
PubChem CID69292286
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name[1-(aminomethyl)-4-propan-2-ylcyclohexyl] acetate
SMILESCC(=O)OC1(CN)CCC(C(C)C)CC1
InChIInChI=1S/C12H23NO2/c1-9(2)11-4-6-12(8-13,7-5-11)15-10(3)14/h9,11H,4-8,13H2,1-3H3
InChIKeyABUMOPMXXIBNHR-UHFFFAOYSA-N
XLogP2.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)-4-propan-2-ylcyclohexyl] acetate?
The IUPAC name of [1-(aminomethyl)-4-propan-2-ylcyclohexyl] acetate (CID 69292286) is [1-(aminomethyl)-4-propan-2-ylcyclohexyl] acetate.
What is the SMILES notation for [1-(aminomethyl)-4-propan-2-ylcyclohexyl] acetate?
The canonical SMILES for [1-(aminomethyl)-4-propan-2-ylcyclohexyl] acetate is CC(=O)OC1(CN)CCC(C(C)C)CC1.
What is the InChIKey of [1-(aminomethyl)-4-propan-2-ylcyclohexyl] acetate?
The InChIKey is ABUMOPMXXIBNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-9(2)11-4-6-12(8-13,7-5-11)15-10(3)14/h9,11H,4-8,13H2,1-3H3.
What are the key properties of [1-(aminomethyl)-4-propan-2-ylcyclohexyl] acetate?
[1-(aminomethyl)-4-propan-2-ylcyclohexyl] acetate has a molecular weight of 213.32 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)-4-propan-2-ylcyclohexyl] acetate is sourced from PubChem (CID 69292286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).