bis(1-aminoethyl) carbonate

C5H12N2O3 — CID 57227763

IUPACbis(1-aminoethyl) carbonate
SMILESCC(N)OC(=O)OC(C)N
InChIInChI=1S/C5H12N2O3/c1-3(6)9-5(8)10-4(2)7/h3-4H,6-7H2,1-2H3
InChIKeyNVDISVTXUQKQNV-UHFFFAOYSA-N
MW148.16 g/mol
LogP-0.25
Rot. Bonds2

About bis(1-aminoethyl) carbonate

bis(1-aminoethyl) carbonate (PubChem CID 57227763) has the molecular formula C5H12N2O3 and a molecular weight of 148.16 g/mol. Its IUPAC name is bis(1-aminoethyl) carbonate.

Molecular Properties

Compound Namebis(1-aminoethyl) carbonate
PubChem CID57227763
Molecular FormulaC5H12N2O3
Molecular Weight148.16 g/mol
Exact Mass148.08
IUPAC Namebis(1-aminoethyl) carbonate
SMILESCC(N)OC(=O)OC(C)N
InChIInChI=1S/C5H12N2O3/c1-3(6)9-5(8)10-4(2)7/h3-4H,6-7H2,1-2H3
InChIKeyNVDISVTXUQKQNV-UHFFFAOYSA-N
XLogP-0.25
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1-aminoethyl) carbonate?
The IUPAC name of bis(1-aminoethyl) carbonate (CID 57227763) is bis(1-aminoethyl) carbonate.
What is the SMILES notation for bis(1-aminoethyl) carbonate?
The canonical SMILES for bis(1-aminoethyl) carbonate is CC(N)OC(=O)OC(C)N.
What is the InChIKey of bis(1-aminoethyl) carbonate?
The InChIKey is NVDISVTXUQKQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O3/c1-3(6)9-5(8)10-4(2)7/h3-4H,6-7H2,1-2H3.
What are the key properties of bis(1-aminoethyl) carbonate?
bis(1-aminoethyl) carbonate has a molecular weight of 148.16 g/mol, XLogP of -0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-aminoethyl) carbonate is sourced from PubChem (CID 57227763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).