ethyl 3-[3-(dimethylamino)propylimino]butanoate

C11H22N2O2 — CID 7058666

IUPACethyl 3-[3-(dimethylamino)propylimino]butanoate
SMILESCCOC(=O)C/C(C)=N/CCCN(C)C
InChIInChI=1S/C11H22N2O2/c1-5-15-11(14)9-10(2)12-7-6-8-13(3)4/h5-9H2,1-4H3/b12-10+
InChIKeyPBLNAJLHYWXNSR-ZRDIBKRKSA-N
MW214.31 g/mol
LogP1.35
Rot. Bonds7

About ethyl 3-[3-(dimethylamino)propylimino]butanoate

ethyl 3-[3-(dimethylamino)propylimino]butanoate (PubChem CID 7058666) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is ethyl 3-[3-(dimethylamino)propylimino]butanoate.

Molecular Properties

Compound Nameethyl 3-[3-(dimethylamino)propylimino]butanoate
PubChem CID7058666
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Nameethyl 3-[3-(dimethylamino)propylimino]butanoate
SMILESCCOC(=O)C/C(C)=N/CCCN(C)C
InChIInChI=1S/C11H22N2O2/c1-5-15-11(14)9-10(2)12-7-6-8-13(3)4/h5-9H2,1-4H3/b12-10+
InChIKeyPBLNAJLHYWXNSR-ZRDIBKRKSA-N
XLogP1.35
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-[2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]ethylimino]butanoate
CID 329421
Ethyl 3-propan-2-yliminobutanoate
CID 90808573
Ethyl 3-butyliminobutanoate
CID 19796780
Propyl 3-butyliminobutanoate
CID 19796782
Butyl 3-butyliminobutanoate
CID 19796792
Ethyl 3-[4-[(4-ethoxy-4-oxobutan-2-ylidene)amino]butylimino]butanoate
CID 25745193
Ethyl 3-ethyliminobutanoate
CID 53856161
Butyl 3-methyliminobutanoate
CID 53928169
Ethyl 4-(dimethylamino)-3-iminobutanoate
CID 54156700
Propyl 3-ethyliminobutanoate
CID 54218026
Ethyl 3-(2-methylpropylimino)butanoate
CID 54534452
Ethyl 3-(2-methoxyethylimino)butanoate
CID 54551950

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(dimethylamino)propylimino]butanoate?
The IUPAC name of ethyl 3-[3-(dimethylamino)propylimino]butanoate (CID 7058666) is ethyl 3-[3-(dimethylamino)propylimino]butanoate.
What is the SMILES notation for ethyl 3-[3-(dimethylamino)propylimino]butanoate?
The canonical SMILES for ethyl 3-[3-(dimethylamino)propylimino]butanoate is CCOC(=O)C/C(C)=N/CCCN(C)C.
What is the InChIKey of ethyl 3-[3-(dimethylamino)propylimino]butanoate?
The InChIKey is PBLNAJLHYWXNSR-ZRDIBKRKSA-N. The full InChI is InChI=1S/C11H22N2O2/c1-5-15-11(14)9-10(2)12-7-6-8-13(3)4/h5-9H2,1-4H3/b12-10+.
What are the key properties of ethyl 3-[3-(dimethylamino)propylimino]butanoate?
ethyl 3-[3-(dimethylamino)propylimino]butanoate has a molecular weight of 214.31 g/mol, XLogP of 1.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(dimethylamino)propylimino]butanoate is sourced from PubChem (CID 7058666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).