diethyl 2,2-bis(3-aminopropyl)propanedioate;dihydrochloride

C13H28Cl2N2O4 — CID 22364633

IUPACdiethyl 2,2-bis(3-aminopropyl)propanedioate;dihydrochloride
SMILESCCOC(=O)C(CCCN)(CCCN)C(=O)OCC.Cl.Cl
InChIInChI=1S/C13H26N2O4.2ClH/c1-3-18-11(16)13(7-5-9-14,8-6-10-15)12(17)19-4-2;;/h3-10,14-15H2,1-2H3;2*1H
InChIKeyKFKIBHQSAWUAPG-UHFFFAOYSA-N
MW347.28 g/mol
LogP1.42
Rot. Bonds10

About diethyl 2,2-bis(3-aminopropyl)propanedioate;dihydrochloride

diethyl 2,2-bis(3-aminopropyl)propanedioate;dihydrochloride (PubChem CID 22364633) has the molecular formula C13H28Cl2N2O4 and a molecular weight of 347.28 g/mol. Its IUPAC name is diethyl 2,2-bis(3-aminopropyl)propanedioate;dihydrochloride.

Molecular Properties

Compound Namediethyl 2,2-bis(3-aminopropyl)propanedioate;dihydrochloride
PubChem CID22364633
Molecular FormulaC13H28Cl2N2O4
Molecular Weight347.28 g/mol
Exact Mass346.14
IUPAC Namediethyl 2,2-bis(3-aminopropyl)propanedioate;dihydrochloride
SMILESCCOC(=O)C(CCCN)(CCCN)C(=O)OCC.Cl.Cl
InChIInChI=1S/C13H26N2O4.2ClH/c1-3-18-11(16)13(7-5-9-14,8-6-10-15)12(17)19-4-2;;/h3-10,14-15H2,1-2H3;2*1H
InChIKeyKFKIBHQSAWUAPG-UHFFFAOYSA-N
XLogP1.42
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,2-bis(3-aminopropyl)propanedioate;dihydrochloride?
The IUPAC name of diethyl 2,2-bis(3-aminopropyl)propanedioate;dihydrochloride (CID 22364633) is diethyl 2,2-bis(3-aminopropyl)propanedioate;dihydrochloride.
What is the SMILES notation for diethyl 2,2-bis(3-aminopropyl)propanedioate;dihydrochloride?
The canonical SMILES for diethyl 2,2-bis(3-aminopropyl)propanedioate;dihydrochloride is CCOC(=O)C(CCCN)(CCCN)C(=O)OCC.Cl.Cl.
What is the InChIKey of diethyl 2,2-bis(3-aminopropyl)propanedioate;dihydrochloride?
The InChIKey is KFKIBHQSAWUAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4.2ClH/c1-3-18-11(16)13(7-5-9-14,8-6-10-15)12(17)19-4-2;;/h3-10,14-15H2,1-2H3;2*1H.
What are the key properties of diethyl 2,2-bis(3-aminopropyl)propanedioate;dihydrochloride?
diethyl 2,2-bis(3-aminopropyl)propanedioate;dihydrochloride has a molecular weight of 347.28 g/mol, XLogP of 1.42, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,2-bis(3-aminopropyl)propanedioate;dihydrochloride is sourced from PubChem (CID 22364633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).