methyl 3-[[2-(aminomethyl)cyclohexyl]methoxy]propanoate

C12H23NO3 — CID 106940266

IUPACmethyl 3-[[2-(aminomethyl)cyclohexyl]methoxy]propanoate
SMILESCOC(=O)CCOCC1CCCCC1CN
InChIInChI=1S/C12H23NO3/c1-15-12(14)6-7-16-9-11-5-3-2-4-10(11)8-13/h10-11H,2-9,13H2,1H3
InChIKeyRLMOGBGNDMKUMM-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.33
Rot. Bonds6

About methyl 3-[[2-(aminomethyl)cyclohexyl]methoxy]propanoate

methyl 3-[[2-(aminomethyl)cyclohexyl]methoxy]propanoate (PubChem CID 106940266) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is methyl 3-[[2-(aminomethyl)cyclohexyl]methoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(aminomethyl)cyclohexyl]methoxy]propanoate
PubChem CID106940266
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Namemethyl 3-[[2-(aminomethyl)cyclohexyl]methoxy]propanoate
SMILESCOC(=O)CCOCC1CCCCC1CN
InChIInChI=1S/C12H23NO3/c1-15-12(14)6-7-16-9-11-5-3-2-4-10(11)8-13/h10-11H,2-9,13H2,1H3
InChIKeyRLMOGBGNDMKUMM-UHFFFAOYSA-N
XLogP1.33
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-(Aminomethyl)-2-methylcyclohexyl] acetate
CID 225959
Ethyl 2-(aminomethyl)cyclohexane-1-carboxylate
CID 65882559
2-[(2S)-2-aminocyclohexyl]ethyl propanoate
CID 152084670
2-[(2R)-2-aminocyclohexyl]ethyl propanoate
CID 152084671
2-(2-Aminocyclohexyl)ethyl propanoate
CID 152084672
2-[(2S)-2-aminocyclohexyl]ethyl propanoate;hydrochloride
CID 174651200
2-Methylpropyl 2-(aminomethyl)cyclohexane-1-carboxylate
CID 65880416
3-Methylbutyl 2-(aminomethyl)cyclohexane-1-carboxylate
CID 65880612
Heptyl 2-(aminomethyl)cyclohexane-1-carboxylate
CID 65881000
2-Ethylhexyl 2-(aminomethyl)cyclohexane-1-carboxylate
CID 65881195
4-Methylpentyl 2-(aminomethyl)cyclohexane-1-carboxylate
CID 65881390
Hexyl 2-(aminomethyl)cyclohexane-1-carboxylate
CID 65881392

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(aminomethyl)cyclohexyl]methoxy]propanoate?
The IUPAC name of methyl 3-[[2-(aminomethyl)cyclohexyl]methoxy]propanoate (CID 106940266) is methyl 3-[[2-(aminomethyl)cyclohexyl]methoxy]propanoate.
What is the SMILES notation for methyl 3-[[2-(aminomethyl)cyclohexyl]methoxy]propanoate?
The canonical SMILES for methyl 3-[[2-(aminomethyl)cyclohexyl]methoxy]propanoate is COC(=O)CCOCC1CCCCC1CN.
What is the InChIKey of methyl 3-[[2-(aminomethyl)cyclohexyl]methoxy]propanoate?
The InChIKey is RLMOGBGNDMKUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-15-12(14)6-7-16-9-11-5-3-2-4-10(11)8-13/h10-11H,2-9,13H2,1H3.
What are the key properties of methyl 3-[[2-(aminomethyl)cyclohexyl]methoxy]propanoate?
methyl 3-[[2-(aminomethyl)cyclohexyl]methoxy]propanoate has a molecular weight of 229.32 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(aminomethyl)cyclohexyl]methoxy]propanoate is sourced from PubChem (CID 106940266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).