[1-(aminomethyl)cyclohexyl] acetate

C9H17NO2 — CID 23174789

IUPAC[1-(aminomethyl)cyclohexyl] acetate
SMILESCC(=O)OC1(CN)CCCCC1
InChIInChI=1S/C9H17NO2/c1-8(11)12-9(7-10)5-3-2-4-6-9/h2-7,10H2,1H3
InChIKeyNADRXDBGSGCPBM-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.21
Rot. Bonds2

About [1-(aminomethyl)cyclohexyl] acetate

[1-(aminomethyl)cyclohexyl] acetate (PubChem CID 23174789) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is [1-(aminomethyl)cyclohexyl] acetate.

Molecular Properties

Compound Name[1-(aminomethyl)cyclohexyl] acetate
PubChem CID23174789
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name[1-(aminomethyl)cyclohexyl] acetate
SMILESCC(=O)OC1(CN)CCCCC1
InChIInChI=1S/C9H17NO2/c1-8(11)12-9(7-10)5-3-2-4-6-9/h2-7,10H2,1H3
InChIKeyNADRXDBGSGCPBM-UHFFFAOYSA-N
XLogP1.21
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)cyclohexyl] acetate?
The IUPAC name of [1-(aminomethyl)cyclohexyl] acetate (CID 23174789) is [1-(aminomethyl)cyclohexyl] acetate.
What is the SMILES notation for [1-(aminomethyl)cyclohexyl] acetate?
The canonical SMILES for [1-(aminomethyl)cyclohexyl] acetate is CC(=O)OC1(CN)CCCCC1.
What is the InChIKey of [1-(aminomethyl)cyclohexyl] acetate?
The InChIKey is NADRXDBGSGCPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-8(11)12-9(7-10)5-3-2-4-6-9/h2-7,10H2,1H3.
What are the key properties of [1-(aminomethyl)cyclohexyl] acetate?
[1-(aminomethyl)cyclohexyl] acetate has a molecular weight of 171.24 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)cyclohexyl] acetate is sourced from PubChem (CID 23174789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).