2-cyanoethyl 2-(aminomethyl)-4-methoxy-2-(2-methoxyethyl)butanoate

C12H22N2O4 — CID 150676508

IUPAC2-cyanoethyl 2-(aminomethyl)-4-methoxy-2-(2-methoxyethyl)butanoate
SMILESCOCCC(CN)(CCOC)C(=O)OCCC#N
InChIInChI=1S/C12H22N2O4/c1-16-8-4-12(10-14,5-9-17-2)11(15)18-7-3-6-13/h3-5,7-10,14H2,1-2H3
InChIKeyJGZRVSPHFFMLIU-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.46
Rot. Bonds10

About 2-cyanoethyl 2-(aminomethyl)-4-methoxy-2-(2-methoxyethyl)butanoate

2-cyanoethyl 2-(aminomethyl)-4-methoxy-2-(2-methoxyethyl)butanoate (PubChem CID 150676508) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-cyanoethyl 2-(aminomethyl)-4-methoxy-2-(2-methoxyethyl)butanoate.

Molecular Properties

Compound Name2-cyanoethyl 2-(aminomethyl)-4-methoxy-2-(2-methoxyethyl)butanoate
PubChem CID150676508
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name2-cyanoethyl 2-(aminomethyl)-4-methoxy-2-(2-methoxyethyl)butanoate
SMILESCOCCC(CN)(CCOC)C(=O)OCCC#N
InChIInChI=1S/C12H22N2O4/c1-16-8-4-12(10-14,5-9-17-2)11(15)18-7-3-6-13/h3-5,7-10,14H2,1-2H3
InChIKeyJGZRVSPHFFMLIU-UHFFFAOYSA-N
XLogP0.46
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(2-cyanoethyl) 2-ethyl-2-fluoropropanedioate
CID 130219597
2-cyanoethyl 2,2,3,3-tetramethylbutanoate
CID 20593685
2-cyanoethyl 5-cyano-2,2-dimethylpentanoate
CID 88550008
2-(aminomethyl)-2-ethyl-4-methoxybutanoic acid
CID 106487407
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-(aminomethyl)-2-ethylbutanoate
CID 104563189
3-methoxypropanenitrile
CID 161061289
ethyl 2-(aminomethyl)-2-ethyl-4-[2-(2-methoxyethoxy)ethoxy]butanoate
CID 106487669
ethane;3-methoxypropanenitrile
CID 142187534
2-cyanoethyl acetate;ethane
CID 145130643
ethyl 4-cyano-2,2-diethylbutanoate
CID 88821500
2-cyanoethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 2748435
2-cyanoethyl (2R)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 163174545

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 2-(aminomethyl)-4-methoxy-2-(2-methoxyethyl)butanoate?
The IUPAC name of 2-cyanoethyl 2-(aminomethyl)-4-methoxy-2-(2-methoxyethyl)butanoate (CID 150676508) is 2-cyanoethyl 2-(aminomethyl)-4-methoxy-2-(2-methoxyethyl)butanoate.
What is the SMILES notation for 2-cyanoethyl 2-(aminomethyl)-4-methoxy-2-(2-methoxyethyl)butanoate?
The canonical SMILES for 2-cyanoethyl 2-(aminomethyl)-4-methoxy-2-(2-methoxyethyl)butanoate is COCCC(CN)(CCOC)C(=O)OCCC#N.
What is the InChIKey of 2-cyanoethyl 2-(aminomethyl)-4-methoxy-2-(2-methoxyethyl)butanoate?
The InChIKey is JGZRVSPHFFMLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-16-8-4-12(10-14,5-9-17-2)11(15)18-7-3-6-13/h3-5,7-10,14H2,1-2H3.
What are the key properties of 2-cyanoethyl 2-(aminomethyl)-4-methoxy-2-(2-methoxyethyl)butanoate?
2-cyanoethyl 2-(aminomethyl)-4-methoxy-2-(2-methoxyethyl)butanoate has a molecular weight of 258.32 g/mol, XLogP of 0.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 2-(aminomethyl)-4-methoxy-2-(2-methoxyethyl)butanoate is sourced from PubChem (CID 150676508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).