bis(3-aminopropyl) carbonate

C7H16N2O3 — CID 15340171

IUPACbis(3-aminopropyl) carbonate
SMILESNCCCOC(=O)OCCCN
InChIInChI=1S/C7H16N2O3/c8-3-1-5-11-7(10)12-6-2-4-9/h1-6,8-9H2
InChIKeyXQIXLIYMTVKNMV-UHFFFAOYSA-N
MW176.22 g/mol
LogP-0.16
Rot. Bonds6

About bis(3-aminopropyl) carbonate

bis(3-aminopropyl) carbonate (PubChem CID 15340171) has the molecular formula C7H16N2O3 and a molecular weight of 176.22 g/mol. Its IUPAC name is bis(3-aminopropyl) carbonate.

Molecular Properties

Compound Namebis(3-aminopropyl) carbonate
PubChem CID15340171
Molecular FormulaC7H16N2O3
Molecular Weight176.22 g/mol
Exact Mass176.12
IUPAC Namebis(3-aminopropyl) carbonate
SMILESNCCCOC(=O)OCCCN
InChIInChI=1S/C7H16N2O3/c8-3-1-5-11-7(10)12-6-2-4-9/h1-6,8-9H2
InChIKeyXQIXLIYMTVKNMV-UHFFFAOYSA-N
XLogP-0.16
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,8-Diamino-3,5-dioxaoctane
CID 21653305
Bis(2-aminoethyl) carbonate
CID 55290552
Bis(1-aminoethyl) carbonate
CID 57227763
Bis(4-aminobutyl) carbonate
CID 59787339
3-Aminopropyl ethyl carbonate
CID 79338134
3-Aminopropyl hydrogen carbonate
CID 87395840
Bis(1-aminopropyl) carbonate
CID 87407337
3-(Propoxymethoxy)propan-1-amine
CID 87914264
3-[1-(3-Aminopropoxy)-1-ethoxyethoxy]propan-1-amine
CID 88049938
3-(Ethoxymethoxy)propane-1,1-diamine
CID 89739477
3-(3-Aminopropoxymethoxy)propan-1-amine
CID 89805569
3-(2-Aminoethoxymethoxymethoxy)propan-1-amine
CID 126749187

Frequently Asked Questions

What is the IUPAC name of bis(3-aminopropyl) carbonate?
The IUPAC name of bis(3-aminopropyl) carbonate (CID 15340171) is bis(3-aminopropyl) carbonate.
What is the SMILES notation for bis(3-aminopropyl) carbonate?
The canonical SMILES for bis(3-aminopropyl) carbonate is NCCCOC(=O)OCCCN.
What is the InChIKey of bis(3-aminopropyl) carbonate?
The InChIKey is XQIXLIYMTVKNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O3/c8-3-1-5-11-7(10)12-6-2-4-9/h1-6,8-9H2.
What are the key properties of bis(3-aminopropyl) carbonate?
bis(3-aminopropyl) carbonate has a molecular weight of 176.22 g/mol, XLogP of -0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-aminopropyl) carbonate is sourced from PubChem (CID 15340171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).