cyclohexylmethyl 2-(aminomethyl)butanoate

C12H23NO2 — CID 65218100

IUPACcyclohexylmethyl 2-(aminomethyl)butanoate
SMILESCCC(CN)C(=O)OCC1CCCCC1
InChIInChI=1S/C12H23NO2/c1-2-11(8-13)12(14)15-9-10-6-4-3-5-7-10/h10-11H,2-9,13H2,1H3
InChIKeyXSZQTTZUINMESJ-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.09
Rot. Bonds5

About cyclohexylmethyl 2-(aminomethyl)butanoate

cyclohexylmethyl 2-(aminomethyl)butanoate (PubChem CID 65218100) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is cyclohexylmethyl 2-(aminomethyl)butanoate.

Molecular Properties

Compound Namecyclohexylmethyl 2-(aminomethyl)butanoate
PubChem CID65218100
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Namecyclohexylmethyl 2-(aminomethyl)butanoate
SMILESCCC(CN)C(=O)OCC1CCCCC1
InChIInChI=1S/C12H23NO2/c1-2-11(8-13)12(14)15-9-10-6-4-3-5-7-10/h10-11H,2-9,13H2,1H3
InChIKeyXSZQTTZUINMESJ-UHFFFAOYSA-N
XLogP2.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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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Related Compounds

cyclohexylmethyl 2-iodobutanoate
CID 137452878
cyclohexyl 2-(aminomethyl)butanoate
CID 65220233
3-(aminomethyl)-1-cyclohexylpentan-2-one
CID 116575171
cyclopentylmethyl 2-aminobutanoate
CID 66322645
1-O-(cyclopentylmethyl) 3-O-ethyl 2-ethylpropanedioate
CID 174749024
bis(cyclopentylmethyl) 2-methylpropanedioate
CID 174545990
cyclopentylmethyl 2-methylpropanoate
CID 21063892
cyclohexylmethyl (2R)-2-aminopentanoate
CID 107565760
cyclohexylmethyl 2-amino-3-methylbutanoate
CID 62383261
cyclopentylmethyl (2S)-2-aminopentanoate
CID 107565785
cyclohexylmethyl 2-amino-2-cyclohexylacetate
CID 62383818
1-cyclohexyl-3-ethylpentan-2-one
CID 114967631

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 2-(aminomethyl)butanoate?
The IUPAC name of cyclohexylmethyl 2-(aminomethyl)butanoate (CID 65218100) is cyclohexylmethyl 2-(aminomethyl)butanoate.
What is the SMILES notation for cyclohexylmethyl 2-(aminomethyl)butanoate?
The canonical SMILES for cyclohexylmethyl 2-(aminomethyl)butanoate is CCC(CN)C(=O)OCC1CCCCC1.
What is the InChIKey of cyclohexylmethyl 2-(aminomethyl)butanoate?
The InChIKey is XSZQTTZUINMESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-2-11(8-13)12(14)15-9-10-6-4-3-5-7-10/h10-11H,2-9,13H2,1H3.
What are the key properties of cyclohexylmethyl 2-(aminomethyl)butanoate?
cyclohexylmethyl 2-(aminomethyl)butanoate has a molecular weight of 213.32 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 2-(aminomethyl)butanoate is sourced from PubChem (CID 65218100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).