ethyl 2-[3-(aminomethyl)pentan-3-yloxy]butanoate

C12H25NO3 — CID 65051300

IUPACethyl 2-[3-(aminomethyl)pentan-3-yloxy]butanoate
SMILESCCOC(=O)C(CC)OC(CC)(CC)CN
InChIInChI=1S/C12H25NO3/c1-5-10(11(14)15-8-4)16-12(6-2,7-3)9-13/h10H,5-9,13H2,1-4H3
InChIKeyIHRNMYSPMCYSQZ-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.86
Rot. Bonds8

About ethyl 2-[3-(aminomethyl)pentan-3-yloxy]butanoate

ethyl 2-[3-(aminomethyl)pentan-3-yloxy]butanoate (PubChem CID 65051300) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is ethyl 2-[3-(aminomethyl)pentan-3-yloxy]butanoate.

Molecular Properties

Compound Nameethyl 2-[3-(aminomethyl)pentan-3-yloxy]butanoate
PubChem CID65051300
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Nameethyl 2-[3-(aminomethyl)pentan-3-yloxy]butanoate
SMILESCCOC(=O)C(CC)OC(CC)(CC)CN
InChIInChI=1S/C12H25NO3/c1-5-10(11(14)15-8-4)16-12(6-2,7-3)9-13/h10H,5-9,13H2,1-4H3
InChIKeyIHRNMYSPMCYSQZ-UHFFFAOYSA-N
XLogP1.86
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(aminomethyl)pentan-3-yloxy]butanamide
CID 65051294
ethyl 2-methoxybutanoate
CID 59767959
ethyl 2-iodooxybutanoate
CID 90378528
diethyl (2R,3R)-2,3-bis(1,1-dimethoxyethoxy)butanedioate
CID 25110848
2-[3-(aminomethyl)pentan-3-yloxy]-N-pentylpropanamide
CID 65050972
2-(1-amino-2-methylbutan-2-yl)oxybutanoic acid
CID 65053739
ethyl 2-(3,3-dimethylbutoxy)butanoate
CID 66232205
diethyl 2,3-difluorobutanedioate
CID 12868425
ethyl 2-(3-methoxypropoxy)butanoate
CID 64661459
ethyl 2-(2,3-dihydroxypropoxy)butanoate
CID 174629792
diethyl (2S,3S)-2,3-bis(hydroxymethyl)butanedioate
CID 134885080
ethyl 2-hydroxybutanoate
CID 521365

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(aminomethyl)pentan-3-yloxy]butanoate?
The IUPAC name of ethyl 2-[3-(aminomethyl)pentan-3-yloxy]butanoate (CID 65051300) is ethyl 2-[3-(aminomethyl)pentan-3-yloxy]butanoate.
What is the SMILES notation for ethyl 2-[3-(aminomethyl)pentan-3-yloxy]butanoate?
The canonical SMILES for ethyl 2-[3-(aminomethyl)pentan-3-yloxy]butanoate is CCOC(=O)C(CC)OC(CC)(CC)CN.
What is the InChIKey of ethyl 2-[3-(aminomethyl)pentan-3-yloxy]butanoate?
The InChIKey is IHRNMYSPMCYSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3/c1-5-10(11(14)15-8-4)16-12(6-2,7-3)9-13/h10H,5-9,13H2,1-4H3.
What are the key properties of ethyl 2-[3-(aminomethyl)pentan-3-yloxy]butanoate?
ethyl 2-[3-(aminomethyl)pentan-3-yloxy]butanoate has a molecular weight of 231.34 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(aminomethyl)pentan-3-yloxy]butanoate is sourced from PubChem (CID 65051300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).