propyl 3-(butylaminomethylamino)propanoate

C11H24N2O2 — CID 18739981

IUPACpropyl 3-(butylaminomethylamino)propanoate
SMILESCCCCNCNCCC(=O)OCCC
InChIInChI=1S/C11H24N2O2/c1-3-5-7-12-10-13-8-6-11(14)15-9-4-2/h12-13H,3-10H2,1-2H3
InChIKeyGZOHIRRESUFFPI-UHFFFAOYSA-N
MW216.32 g/mol
LogP1.27
Rot. Bonds10

About propyl 3-(butylaminomethylamino)propanoate

propyl 3-(butylaminomethylamino)propanoate (PubChem CID 18739981) has the molecular formula C11H24N2O2 and a molecular weight of 216.32 g/mol. Its IUPAC name is propyl 3-(butylaminomethylamino)propanoate.

Molecular Properties

Compound Namepropyl 3-(butylaminomethylamino)propanoate
PubChem CID18739981
Molecular FormulaC11H24N2O2
Molecular Weight216.32 g/mol
Exact Mass216.18
IUPAC Namepropyl 3-(butylaminomethylamino)propanoate
SMILESCCCCNCNCCC(=O)OCCC
InChIInChI=1S/C11H24N2O2/c1-3-5-7-12-10-13-8-6-11(14)15-9-4-2/h12-13H,3-10H2,1-2H3
InChIKeyGZOHIRRESUFFPI-UHFFFAOYSA-N
XLogP1.27
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 3-(butylaminomethylamino)propanoate?
The IUPAC name of propyl 3-(butylaminomethylamino)propanoate (CID 18739981) is propyl 3-(butylaminomethylamino)propanoate.
What is the SMILES notation for propyl 3-(butylaminomethylamino)propanoate?
The canonical SMILES for propyl 3-(butylaminomethylamino)propanoate is CCCCNCNCCC(=O)OCCC.
What is the InChIKey of propyl 3-(butylaminomethylamino)propanoate?
The InChIKey is GZOHIRRESUFFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O2/c1-3-5-7-12-10-13-8-6-11(14)15-9-4-2/h12-13H,3-10H2,1-2H3.
What are the key properties of propyl 3-(butylaminomethylamino)propanoate?
propyl 3-(butylaminomethylamino)propanoate has a molecular weight of 216.32 g/mol, XLogP of 1.27, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(butylaminomethylamino)propanoate is sourced from PubChem (CID 18739981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).