butyl 3-amino-3-propyliminopropanoate

C10H20N2O2 — CID 54095534

IUPACbutyl 3-amino-3-propyliminopropanoate
SMILESCCCCOC(=O)C/C(N)=N/CCC
InChIInChI=1S/C10H20N2O2/c1-3-5-7-14-10(13)8-9(11)12-6-4-2/h3-8H2,1-2H3,(H2,11,12)
InChIKeyMWVLLPQBNJMPCF-UHFFFAOYSA-N
MW200.28 g/mol
LogP1.49
Rot. Bonds7

About butyl 3-amino-3-propyliminopropanoate

butyl 3-amino-3-propyliminopropanoate (PubChem CID 54095534) has the molecular formula C10H20N2O2 and a molecular weight of 200.28 g/mol. Its IUPAC name is butyl 3-amino-3-propyliminopropanoate.

Molecular Properties

Compound Namebutyl 3-amino-3-propyliminopropanoate
PubChem CID54095534
Molecular FormulaC10H20N2O2
Molecular Weight200.28 g/mol
Exact Mass200.15
IUPAC Namebutyl 3-amino-3-propyliminopropanoate
SMILESCCCCOC(=O)C/C(N)=N/CCC
InChIInChI=1S/C10H20N2O2/c1-3-5-7-14-10(13)8-9(11)12-6-4-2/h3-8H2,1-2H3,(H2,11,12)
InChIKeyMWVLLPQBNJMPCF-UHFFFAOYSA-N
XLogP1.49
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-amino-3-propyliminopropanoate?
The IUPAC name of butyl 3-amino-3-propyliminopropanoate (CID 54095534) is butyl 3-amino-3-propyliminopropanoate.
What is the SMILES notation for butyl 3-amino-3-propyliminopropanoate?
The canonical SMILES for butyl 3-amino-3-propyliminopropanoate is CCCCOC(=O)C/C(N)=N/CCC.
What is the InChIKey of butyl 3-amino-3-propyliminopropanoate?
The InChIKey is MWVLLPQBNJMPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2/c1-3-5-7-14-10(13)8-9(11)12-6-4-2/h3-8H2,1-2H3,(H2,11,12).
What are the key properties of butyl 3-amino-3-propyliminopropanoate?
butyl 3-amino-3-propyliminopropanoate has a molecular weight of 200.28 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-amino-3-propyliminopropanoate is sourced from PubChem (CID 54095534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).