[3-(aminomethyl)cyclohexyl] acetate

C9H17NO2 — CID 142841145

IUPAC[3-(aminomethyl)cyclohexyl] acetate
SMILESCC(=O)OC1CCCC(CN)C1
InChIInChI=1S/C9H17NO2/c1-7(11)12-9-4-2-3-8(5-9)6-10/h8-9H,2-6,10H2,1H3
InChIKeyBHFJGJMJKILBCS-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.07
Rot. Bonds2

About [3-(aminomethyl)cyclohexyl] acetate

[3-(aminomethyl)cyclohexyl] acetate (PubChem CID 142841145) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is [3-(aminomethyl)cyclohexyl] acetate.

Molecular Properties

Compound Name[3-(aminomethyl)cyclohexyl] acetate
PubChem CID142841145
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name[3-(aminomethyl)cyclohexyl] acetate
SMILESCC(=O)OC1CCCC(CN)C1
InChIInChI=1S/C9H17NO2/c1-7(11)12-9-4-2-3-8(5-9)6-10/h8-9H,2-6,10H2,1H3
InChIKeyBHFJGJMJKILBCS-UHFFFAOYSA-N
XLogP1.07
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 ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)cyclohexyl] acetate?
The IUPAC name of [3-(aminomethyl)cyclohexyl] acetate (CID 142841145) is [3-(aminomethyl)cyclohexyl] acetate.
What is the SMILES notation for [3-(aminomethyl)cyclohexyl] acetate?
The canonical SMILES for [3-(aminomethyl)cyclohexyl] acetate is CC(=O)OC1CCCC(CN)C1.
What is the InChIKey of [3-(aminomethyl)cyclohexyl] acetate?
The InChIKey is BHFJGJMJKILBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-7(11)12-9-4-2-3-8(5-9)6-10/h8-9H,2-6,10H2,1H3.
What are the key properties of [3-(aminomethyl)cyclohexyl] acetate?
[3-(aminomethyl)cyclohexyl] acetate has a molecular weight of 171.24 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)cyclohexyl] acetate is sourced from PubChem (CID 142841145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).