bis(4-aminobutyl) carbonate

C9H20N2O3 — CID 59787339

IUPACbis(4-aminobutyl) carbonate
SMILESNCCCCOC(=O)OCCCCN
InChIInChI=1S/C9H20N2O3/c10-5-1-3-7-13-9(12)14-8-4-2-6-11/h1-8,10-11H2
InChIKeyWOHOFNFYWQHIPI-UHFFFAOYSA-N
MW204.27 g/mol
LogP0.62
Rot. Bonds8

About bis(4-aminobutyl) carbonate

bis(4-aminobutyl) carbonate (PubChem CID 59787339) has the molecular formula C9H20N2O3 and a molecular weight of 204.27 g/mol. Its IUPAC name is bis(4-aminobutyl) carbonate.

Molecular Properties

Compound Namebis(4-aminobutyl) carbonate
PubChem CID59787339
Molecular FormulaC9H20N2O3
Molecular Weight204.27 g/mol
Exact Mass204.15
IUPAC Namebis(4-aminobutyl) carbonate
SMILESNCCCCOC(=O)OCCCCN
InChIInChI=1S/C9H20N2O3/c10-5-1-3-7-13-9(12)14-8-4-2-6-11/h1-8,10-11H2
InChIKeyWOHOFNFYWQHIPI-UHFFFAOYSA-N
XLogP0.62
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze bis(4-aminobutyl) carbonate 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 bis(4-aminobutyl) carbonate?
The IUPAC name of bis(4-aminobutyl) carbonate (CID 59787339) is bis(4-aminobutyl) carbonate.
What is the SMILES notation for bis(4-aminobutyl) carbonate?
The canonical SMILES for bis(4-aminobutyl) carbonate is NCCCCOC(=O)OCCCCN.
What is the InChIKey of bis(4-aminobutyl) carbonate?
The InChIKey is WOHOFNFYWQHIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O3/c10-5-1-3-7-13-9(12)14-8-4-2-6-11/h1-8,10-11H2.
What are the key properties of bis(4-aminobutyl) carbonate?
bis(4-aminobutyl) carbonate has a molecular weight of 204.27 g/mol, XLogP of 0.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-aminobutyl) carbonate is sourced from PubChem (CID 59787339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).