[1-(aminomethyl)-4-tert-butylcyclohexyl] acetate

C13H25NO2 — CID 57453563

IUPAC[1-(aminomethyl)-4-tert-butylcyclohexyl] acetate
SMILESCC(=O)OC1(CN)CCC(C(C)(C)C)CC1
InChIInChI=1S/C13H25NO2/c1-10(15)16-13(9-14)7-5-11(6-8-13)12(2,3)4/h11H,5-9,14H2,1-4H3
InChIKeyDUQVUKVALCXOEN-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.48
Rot. Bonds2

About [1-(aminomethyl)-4-tert-butylcyclohexyl] acetate

[1-(aminomethyl)-4-tert-butylcyclohexyl] acetate (PubChem CID 57453563) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is [1-(aminomethyl)-4-tert-butylcyclohexyl] acetate.

Molecular Properties

Compound Name[1-(aminomethyl)-4-tert-butylcyclohexyl] acetate
PubChem CID57453563
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name[1-(aminomethyl)-4-tert-butylcyclohexyl] acetate
SMILESCC(=O)OC1(CN)CCC(C(C)(C)C)CC1
InChIInChI=1S/C13H25NO2/c1-10(15)16-13(9-14)7-5-11(6-8-13)12(2,3)4/h11H,5-9,14H2,1-4H3
InChIKeyDUQVUKVALCXOEN-UHFFFAOYSA-N
XLogP2.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)-4-tert-butylcyclohexyl] acetate?
The IUPAC name of [1-(aminomethyl)-4-tert-butylcyclohexyl] acetate (CID 57453563) is [1-(aminomethyl)-4-tert-butylcyclohexyl] acetate.
What is the SMILES notation for [1-(aminomethyl)-4-tert-butylcyclohexyl] acetate?
The canonical SMILES for [1-(aminomethyl)-4-tert-butylcyclohexyl] acetate is CC(=O)OC1(CN)CCC(C(C)(C)C)CC1.
What is the InChIKey of [1-(aminomethyl)-4-tert-butylcyclohexyl] acetate?
The InChIKey is DUQVUKVALCXOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-10(15)16-13(9-14)7-5-11(6-8-13)12(2,3)4/h11H,5-9,14H2,1-4H3.
What are the key properties of [1-(aminomethyl)-4-tert-butylcyclohexyl] acetate?
[1-(aminomethyl)-4-tert-butylcyclohexyl] acetate has a molecular weight of 227.35 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)-4-tert-butylcyclohexyl] acetate is sourced from PubChem (CID 57453563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).