ethyl 2-[bis(cyanomethyl)amino]butanoate

C10H15N3O2 — CID 64661054

IUPACethyl 2-[bis(cyanomethyl)amino]butanoate
SMILESCCOC(=O)C(CC)N(CC#N)CC#N
InChIInChI=1S/C10H15N3O2/c1-3-9(10(14)15-4-2)13(7-5-11)8-6-12/h9H,3-4,7-8H2,1-2H3
InChIKeyGYTPZGYDIWMVSE-UHFFFAOYSA-N
MW209.25 g/mol
LogP0.68
Rot. Bonds6

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

ethyl 2-[bis(cyanomethyl)amino]butanoate (PubChem CID 64661054) has the molecular formula C10H15N3O2 and a molecular weight of 209.25 g/mol. Its IUPAC name is ethyl 2-[bis(cyanomethyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 2-[bis(cyanomethyl)amino]butanoate
PubChem CID64661054
Molecular FormulaC10H15N3O2
Molecular Weight209.25 g/mol
Exact Mass209.12
IUPAC Nameethyl 2-[bis(cyanomethyl)amino]butanoate
SMILESCCOC(=O)C(CC)N(CC#N)CC#N
InChIInChI=1S/C10H15N3O2/c1-3-9(10(14)15-4-2)13(7-5-11)8-6-12/h9H,3-4,7-8H2,1-2H3
InChIKeyGYTPZGYDIWMVSE-UHFFFAOYSA-N
XLogP0.68
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[bis(cyanomethyl)amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[cyanomethyl(methyl)amino]butanoate
CID 64660730
ethyl 2-[cyanomethyl(propyl)amino]pentanoate
CID 83040932
ethyl 2-[2-cyanoethyl(propan-2-yl)amino]butanoate
CID 64660525
ethyl (2S)-2-(dimethylamino)butanoate
CID 51673671
ethyl 2-[2-hydroxyethyl(propyl)amino]butanoate
CID 64663015
2-[cyanomethyl(methyl)amino]butanamide
CID 62900421
ethyl 2-[(2-amino-2-sulfanylideneethyl)-ethylamino]butanoate
CID 64660529
ethyl 2-[cyanomethyl(cyclopentyl)amino]pentanoate
CID 83040934
ethyl 2-[methyl(propan-2-yl)amino]butanoate
CID 64660850
ethyl 2-[3-(dimethylamino)propyl-ethylamino]butanoate
CID 102994723
ethyl 2-[2-methoxyethyl(3-methoxypropyl)amino]butanoate
CID 64660449
ethyl 2-[1-cyanopropan-2-yl(methyl)amino]pentanoate
CID 83041447

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[bis(cyanomethyl)amino]butanoate?
The IUPAC name of ethyl 2-[bis(cyanomethyl)amino]butanoate (CID 64661054) is ethyl 2-[bis(cyanomethyl)amino]butanoate.
What is the SMILES notation for ethyl 2-[bis(cyanomethyl)amino]butanoate?
The canonical SMILES for ethyl 2-[bis(cyanomethyl)amino]butanoate is CCOC(=O)C(CC)N(CC#N)CC#N.
What is the InChIKey of ethyl 2-[bis(cyanomethyl)amino]butanoate?
The InChIKey is GYTPZGYDIWMVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2/c1-3-9(10(14)15-4-2)13(7-5-11)8-6-12/h9H,3-4,7-8H2,1-2H3.
What are the key properties of ethyl 2-[bis(cyanomethyl)amino]butanoate?
ethyl 2-[bis(cyanomethyl)amino]butanoate has a molecular weight of 209.25 g/mol, XLogP of 0.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[bis(cyanomethyl)amino]butanoate is sourced from PubChem (CID 64661054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).