bis(1-aminopropyl) carbonate

C7H16N2O3 — CID 87407337

IUPACbis(1-aminopropyl) carbonate
SMILESCCC(N)OC(=O)OC(N)CC
InChIInChI=1S/C7H16N2O3/c1-3-5(8)11-7(10)12-6(9)4-2/h5-6H,3-4,8-9H2,1-2H3
InChIKeyRDNWSLXHRFPUSF-UHFFFAOYSA-N
MW176.22 g/mol
LogP0.53
Rot. Bonds4

About bis(1-aminopropyl) carbonate

bis(1-aminopropyl) carbonate (PubChem CID 87407337) has the molecular formula C7H16N2O3 and a molecular weight of 176.22 g/mol. Its IUPAC name is bis(1-aminopropyl) carbonate.

Molecular Properties

Compound Namebis(1-aminopropyl) carbonate
PubChem CID87407337
Molecular FormulaC7H16N2O3
Molecular Weight176.22 g/mol
Exact Mass176.12
IUPAC Namebis(1-aminopropyl) carbonate
SMILESCCC(N)OC(=O)OC(N)CC
InChIInChI=1S/C7H16N2O3/c1-3-5(8)11-7(10)12-6(9)4-2/h5-6H,3-4,8-9H2,1-2H3
InChIKeyRDNWSLXHRFPUSF-UHFFFAOYSA-N
XLogP0.53
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 50.53
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-aminopropyl) carbonate?
The IUPAC name of bis(1-aminopropyl) carbonate (CID 87407337) is bis(1-aminopropyl) carbonate.
What is the SMILES notation for bis(1-aminopropyl) carbonate?
The canonical SMILES for bis(1-aminopropyl) carbonate is CCC(N)OC(=O)OC(N)CC.
What is the InChIKey of bis(1-aminopropyl) carbonate?
The InChIKey is RDNWSLXHRFPUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O3/c1-3-5(8)11-7(10)12-6(9)4-2/h5-6H,3-4,8-9H2,1-2H3.
What are the key properties of bis(1-aminopropyl) carbonate?
bis(1-aminopropyl) carbonate has a molecular weight of 176.22 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-aminopropyl) carbonate is sourced from PubChem (CID 87407337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).