propyl 3-(ethylaminomethylamino)propanoate

C9H20N2O2 — CID 18739983

IUPACpropyl 3-(ethylaminomethylamino)propanoate
SMILESCCCOC(=O)CCNCNCC
InChIInChI=1S/C9H20N2O2/c1-3-7-13-9(12)5-6-11-8-10-4-2/h10-11H,3-8H2,1-2H3
InChIKeyZBFOZOODJXGOJQ-UHFFFAOYSA-N
MW188.27 g/mol
LogP0.49
Rot. Bonds8

About propyl 3-(ethylaminomethylamino)propanoate

propyl 3-(ethylaminomethylamino)propanoate (PubChem CID 18739983) has the molecular formula C9H20N2O2 and a molecular weight of 188.27 g/mol. Its IUPAC name is propyl 3-(ethylaminomethylamino)propanoate.

Molecular Properties

Compound Namepropyl 3-(ethylaminomethylamino)propanoate
PubChem CID18739983
Molecular FormulaC9H20N2O2
Molecular Weight188.27 g/mol
Exact Mass188.15
IUPAC Namepropyl 3-(ethylaminomethylamino)propanoate
SMILESCCCOC(=O)CCNCNCC
InChIInChI=1S/C9H20N2O2/c1-3-7-13-9(12)5-6-11-8-10-4-2/h10-11H,3-8H2,1-2H3
InChIKeyZBFOZOODJXGOJQ-UHFFFAOYSA-N
XLogP0.49
TPSA50.36 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 ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze propyl 3-(ethylaminomethylamino)propanoate 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

Diethyl 3,3'-Iminodipropionate
CID 352310
Ethyl 3-(propylamino)propanoate
CID 14542866
Tert-butyl 3-(3-methoxypropylcarbamoylamino)propanoate
CID 56807054
Ethyl 3-(carbamoylamino)propanoate
CID 3613685
N-methyl-beta-alanine anhydride
CID 129848950
Ethyl 3-(4-aminobutylamino)propanoate
CID 536847
Urea, N-acetoxypropyl-N'-propyl-
CID 537211
Ethyl 3-(butylamino)propanoate
CID 3513415
Ethyl 3-[4-(3-aminopropylamino)butylamino]propanoate
CID 13873025
Ethyl 3-[(3-methoxypropyl)amino]propanoate
CID 15818804
Butyl 3-[[(3-butoxy-3-oxopropyl)-butylamino]methylamino]propanoate
CID 18739968
Butyl 3-(butylaminomethylamino)propanoate
CID 18739971

Frequently Asked Questions

What is the IUPAC name of propyl 3-(ethylaminomethylamino)propanoate?
The IUPAC name of propyl 3-(ethylaminomethylamino)propanoate (CID 18739983) is propyl 3-(ethylaminomethylamino)propanoate.
What is the SMILES notation for propyl 3-(ethylaminomethylamino)propanoate?
The canonical SMILES for propyl 3-(ethylaminomethylamino)propanoate is CCCOC(=O)CCNCNCC.
What is the InChIKey of propyl 3-(ethylaminomethylamino)propanoate?
The InChIKey is ZBFOZOODJXGOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2/c1-3-7-13-9(12)5-6-11-8-10-4-2/h10-11H,3-8H2,1-2H3.
What are the key properties of propyl 3-(ethylaminomethylamino)propanoate?
propyl 3-(ethylaminomethylamino)propanoate has a molecular weight of 188.27 g/mol, XLogP of 0.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(ethylaminomethylamino)propanoate is sourced from PubChem (CID 18739983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).