ethyl 3-(4-aminobutylamino)propanoate

C9H20N2O2 — CID 536847

IUPACethyl 3-(4-aminobutylamino)propanoate
SMILESCCOC(=O)CCNCCCCN
InChIInChI=1S/C9H20N2O2/c1-2-13-9(12)5-8-11-7-4-3-6-10/h11H,2-8,10H2,1H3
InChIKeySNCCVKSVZSNIEV-UHFFFAOYSA-N
MW188.27 g/mol
LogP0.27
Rot. Bonds8

About ethyl 3-(4-aminobutylamino)propanoate

ethyl 3-(4-aminobutylamino)propanoate (PubChem CID 536847) has the molecular formula C9H20N2O2 and a molecular weight of 188.27 g/mol. Its IUPAC name is ethyl 3-(4-aminobutylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-aminobutylamino)propanoate
PubChem CID536847
Molecular FormulaC9H20N2O2
Molecular Weight188.27 g/mol
Exact Mass188.15
IUPAC Nameethyl 3-(4-aminobutylamino)propanoate
SMILESCCOC(=O)CCNCCCCN
InChIInChI=1S/C9H20N2O2/c1-2-13-9(12)5-8-11-7-4-3-6-10/h11H,2-8,10H2,1H3
InChIKeySNCCVKSVZSNIEV-UHFFFAOYSA-N
XLogP0.27
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-(4-aminobutylamino)propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-aminobutylamino)propanoate?
The IUPAC name of ethyl 3-(4-aminobutylamino)propanoate (CID 536847) is ethyl 3-(4-aminobutylamino)propanoate.
What is the SMILES notation for ethyl 3-(4-aminobutylamino)propanoate?
The canonical SMILES for ethyl 3-(4-aminobutylamino)propanoate is CCOC(=O)CCNCCCCN.
What is the InChIKey of ethyl 3-(4-aminobutylamino)propanoate?
The InChIKey is SNCCVKSVZSNIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2/c1-2-13-9(12)5-8-11-7-4-3-6-10/h11H,2-8,10H2,1H3.
What are the key properties of ethyl 3-(4-aminobutylamino)propanoate?
ethyl 3-(4-aminobutylamino)propanoate has a molecular weight of 188.27 g/mol, XLogP of 0.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-aminobutylamino)propanoate is sourced from PubChem (CID 536847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).