propyl 3-amino-3-methyliminopropanoate

C7H14N2O2 — CID 54275313

IUPACpropyl 3-amino-3-methyliminopropanoate
SMILESCCCOC(=O)C/C(N)=N/C
InChIInChI=1S/C7H14N2O2/c1-3-4-11-7(10)5-6(8)9-2/h3-5H2,1-2H3,(H2,8,9)
InChIKeyRMZLWNTVTADWJY-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.32
Rot. Bonds4

About propyl 3-amino-3-methyliminopropanoate

propyl 3-amino-3-methyliminopropanoate (PubChem CID 54275313) has the molecular formula C7H14N2O2 and a molecular weight of 158.20 g/mol. Its IUPAC name is propyl 3-amino-3-methyliminopropanoate.

Molecular Properties

Compound Namepropyl 3-amino-3-methyliminopropanoate
PubChem CID54275313
Molecular FormulaC7H14N2O2
Molecular Weight158.20 g/mol
Exact Mass158.11
IUPAC Namepropyl 3-amino-3-methyliminopropanoate
SMILESCCCOC(=O)C/C(N)=N/C
InChIInChI=1S/C7H14N2O2/c1-3-4-11-7(10)5-6(8)9-2/h3-5H2,1-2H3,(H2,8,9)
InChIKeyRMZLWNTVTADWJY-UHFFFAOYSA-N
XLogP0.32
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Carbamimidoyl-acetic acid ethyl ester
CID 4599837
Ethyl 2-carbamimidoylacetate hydrochloride
CID 15555354
Ethyl 3-(diaminomethylideneamino)propanoate
CID 10845533
Ethyl 3-amino-3-hydrazinylidenepropanoate
CID 4088777
ethyl (3Z)-3-amino-3-hydrazinylidenepropanoate
CID 9646276
Amidinoacetic acid n-propyl ester
CID 12391078
Propyl amidinoacetate hydrochloride
CID 12391079
Ethyl 3-amino-3-ethyliminopropanoate
CID 14050989
Ethyl (3Z)-3-amino-3-{[2-(dimethylamino)ethyl]imino}propanoate
CID 20477993
Ethyl 3-methylamino-3-iminopropionate Hydrochloride
CID 20567864
Ethyl 3-imino-3-(methylamino)propanoate
CID 20567865
Propyl 3-amino-3-cyclopropyliminopropanoate
CID 53684848

Frequently Asked Questions

What is the IUPAC name of propyl 3-amino-3-methyliminopropanoate?
The IUPAC name of propyl 3-amino-3-methyliminopropanoate (CID 54275313) is propyl 3-amino-3-methyliminopropanoate.
What is the SMILES notation for propyl 3-amino-3-methyliminopropanoate?
The canonical SMILES for propyl 3-amino-3-methyliminopropanoate is CCCOC(=O)C/C(N)=N/C.
What is the InChIKey of propyl 3-amino-3-methyliminopropanoate?
The InChIKey is RMZLWNTVTADWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2/c1-3-4-11-7(10)5-6(8)9-2/h3-5H2,1-2H3,(H2,8,9).
What are the key properties of propyl 3-amino-3-methyliminopropanoate?
propyl 3-amino-3-methyliminopropanoate has a molecular weight of 158.20 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-amino-3-methyliminopropanoate is sourced from PubChem (CID 54275313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).