dimethyl 2,2-bis(3-aminopropyl)propanedioate

C11H22N2O4 — CID 22364632

IUPACdimethyl 2,2-bis(3-aminopropyl)propanedioate
SMILESCOC(=O)C(CCCN)(CCCN)C(=O)OC
InChIInChI=1S/C11H22N2O4/c1-16-9(14)11(5-3-7-12,6-4-8-13)10(15)17-2/h3-8,12-13H2,1-2H3
InChIKeyLMOZJGCBVGKTRJ-UHFFFAOYSA-N
MW246.31 g/mol
LogP-0.20
Rot. Bonds8

About dimethyl 2,2-bis(3-aminopropyl)propanedioate

dimethyl 2,2-bis(3-aminopropyl)propanedioate (PubChem CID 22364632) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is dimethyl 2,2-bis(3-aminopropyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2,2-bis(3-aminopropyl)propanedioate
PubChem CID22364632
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Namedimethyl 2,2-bis(3-aminopropyl)propanedioate
SMILESCOC(=O)C(CCCN)(CCCN)C(=O)OC
InChIInChI=1S/C11H22N2O4/c1-16-9(14)11(5-3-7-12,6-4-8-13)10(15)17-2/h3-8,12-13H2,1-2H3
InChIKeyLMOZJGCBVGKTRJ-UHFFFAOYSA-N
XLogP-0.20
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 2,2-bis(3-aminopropyl)propanedioate 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 dimethyl 2,2-bis(3-aminopropyl)propanedioate?
The IUPAC name of dimethyl 2,2-bis(3-aminopropyl)propanedioate (CID 22364632) is dimethyl 2,2-bis(3-aminopropyl)propanedioate.
What is the SMILES notation for dimethyl 2,2-bis(3-aminopropyl)propanedioate?
The canonical SMILES for dimethyl 2,2-bis(3-aminopropyl)propanedioate is COC(=O)C(CCCN)(CCCN)C(=O)OC.
What is the InChIKey of dimethyl 2,2-bis(3-aminopropyl)propanedioate?
The InChIKey is LMOZJGCBVGKTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-16-9(14)11(5-3-7-12,6-4-8-13)10(15)17-2/h3-8,12-13H2,1-2H3.
What are the key properties of dimethyl 2,2-bis(3-aminopropyl)propanedioate?
dimethyl 2,2-bis(3-aminopropyl)propanedioate has a molecular weight of 246.31 g/mol, XLogP of -0.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,2-bis(3-aminopropyl)propanedioate is sourced from PubChem (CID 22364632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).