ethyl 2-[cyanomethyl(methyl)amino]butanoate

C9H16N2O2 — CID 64660730

IUPACethyl 2-[cyanomethyl(methyl)amino]butanoate
SMILESCCOC(=O)C(CC)N(C)CC#N
InChIInChI=1S/C9H16N2O2/c1-4-8(9(12)13-5-2)11(3)7-6-10/h8H,4-5,7H2,1-3H3
InChIKeyJHBZCJIKJRLMEP-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.78
Rot. Bonds5

About ethyl 2-[cyanomethyl(methyl)amino]butanoate

ethyl 2-[cyanomethyl(methyl)amino]butanoate (PubChem CID 64660730) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is ethyl 2-[cyanomethyl(methyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 2-[cyanomethyl(methyl)amino]butanoate
PubChem CID64660730
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Nameethyl 2-[cyanomethyl(methyl)amino]butanoate
SMILESCCOC(=O)C(CC)N(C)CC#N
InChIInChI=1S/C9H16N2O2/c1-4-8(9(12)13-5-2)11(3)7-6-10/h8H,4-5,7H2,1-3H3
InChIKeyJHBZCJIKJRLMEP-UHFFFAOYSA-N
XLogP0.78
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[bis(cyanomethyl)amino]butanoate
CID 64661054
2-[cyanomethyl(methyl)amino]butanamide
CID 62900421
ethyl (2S)-2-(dimethylamino)butanoate
CID 51673671
ethyl 2-[2-cyanoethyl(methyl)amino]pentanoate
CID 79974219
ethyl 2-[2-cyanoethyl(propan-2-yl)amino]butanoate
CID 64660525
ethyl 2-[cyanomethyl(propyl)amino]pentanoate
CID 83040932
ethyl 2-[methyl-[2-(methylamino)ethyl]amino]butanoate
CID 64663599
ethyl 2-[3-hydroxybutyl(methyl)amino]butanoate
CID 115665703
ethyl 2-[methyl(propan-2-yl)amino]butanoate
CID 64660850
ethyl 2-[1-cyanopropan-2-yl(methyl)amino]pentanoate
CID 83041447
ethyl 2-(4-cyano-N-methylanilino)butanoate
CID 64660938
ethyl 2-[cyanomethyl(cyclopentyl)amino]pentanoate
CID 83040934

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[cyanomethyl(methyl)amino]butanoate?
The IUPAC name of ethyl 2-[cyanomethyl(methyl)amino]butanoate (CID 64660730) is ethyl 2-[cyanomethyl(methyl)amino]butanoate.
What is the SMILES notation for ethyl 2-[cyanomethyl(methyl)amino]butanoate?
The canonical SMILES for ethyl 2-[cyanomethyl(methyl)amino]butanoate is CCOC(=O)C(CC)N(C)CC#N.
What is the InChIKey of ethyl 2-[cyanomethyl(methyl)amino]butanoate?
The InChIKey is JHBZCJIKJRLMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-4-8(9(12)13-5-2)11(3)7-6-10/h8H,4-5,7H2,1-3H3.
What are the key properties of ethyl 2-[cyanomethyl(methyl)amino]butanoate?
ethyl 2-[cyanomethyl(methyl)amino]butanoate has a molecular weight of 184.24 g/mol, XLogP of 0.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[cyanomethyl(methyl)amino]butanoate is sourced from PubChem (CID 64660730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).