methyl 2-[1-(aminomethyl)-2,3-dimethylcyclohexyl]acetate

C12H23NO2 — CID 66098305

IUPACmethyl 2-[1-(aminomethyl)-2,3-dimethylcyclohexyl]acetate
SMILESCOC(=O)CC1(CN)CCCC(C)C1C
InChIInChI=1S/C12H23NO2/c1-9-5-4-6-12(8-13,10(9)2)7-11(14)15-3/h9-10H,4-8,13H2,1-3H3
InChIKeyKSUGGSZRYUEAEC-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.95
Rot. Bonds3

About methyl 2-[1-(aminomethyl)-2,3-dimethylcyclohexyl]acetate

methyl 2-[1-(aminomethyl)-2,3-dimethylcyclohexyl]acetate (PubChem CID 66098305) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is methyl 2-[1-(aminomethyl)-2,3-dimethylcyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(aminomethyl)-2,3-dimethylcyclohexyl]acetate
PubChem CID66098305
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Namemethyl 2-[1-(aminomethyl)-2,3-dimethylcyclohexyl]acetate
SMILESCOC(=O)CC1(CN)CCCC(C)C1C
InChIInChI=1S/C12H23NO2/c1-9-5-4-6-12(8-13,10(9)2)7-11(14)15-3/h9-10H,4-8,13H2,1-3H3
InChIKeyKSUGGSZRYUEAEC-UHFFFAOYSA-N
XLogP1.95
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 ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(aminomethyl)-2,3-dimethylcyclohexyl]acetate?
The IUPAC name of methyl 2-[1-(aminomethyl)-2,3-dimethylcyclohexyl]acetate (CID 66098305) is methyl 2-[1-(aminomethyl)-2,3-dimethylcyclohexyl]acetate.
What is the SMILES notation for methyl 2-[1-(aminomethyl)-2,3-dimethylcyclohexyl]acetate?
The canonical SMILES for methyl 2-[1-(aminomethyl)-2,3-dimethylcyclohexyl]acetate is COC(=O)CC1(CN)CCCC(C)C1C.
What is the InChIKey of methyl 2-[1-(aminomethyl)-2,3-dimethylcyclohexyl]acetate?
The InChIKey is KSUGGSZRYUEAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-9-5-4-6-12(8-13,10(9)2)7-11(14)15-3/h9-10H,4-8,13H2,1-3H3.
What are the key properties of methyl 2-[1-(aminomethyl)-2,3-dimethylcyclohexyl]acetate?
methyl 2-[1-(aminomethyl)-2,3-dimethylcyclohexyl]acetate has a molecular weight of 213.32 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(aminomethyl)-2,3-dimethylcyclohexyl]acetate is sourced from PubChem (CID 66098305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).