methyl 3-[2-(2-aminoethylamino)ethylamino]propanoate

C8H19N3O2 — CID 15828534

IUPACmethyl 3-[2-(2-aminoethylamino)ethylamino]propanoate
SMILESCOC(=O)CCNCCNCCN
InChIInChI=1S/C8H19N3O2/c1-13-8(12)2-4-10-6-7-11-5-3-9/h10-11H,2-7,9H2,1H3
InChIKeyAROGUUFALXNBOS-UHFFFAOYSA-N
MW189.26 g/mol
LogP-1.31
Rot. Bonds8

About methyl 3-[2-(2-aminoethylamino)ethylamino]propanoate

methyl 3-[2-(2-aminoethylamino)ethylamino]propanoate (PubChem CID 15828534) has the molecular formula C8H19N3O2 and a molecular weight of 189.26 g/mol. Its IUPAC name is methyl 3-[2-(2-aminoethylamino)ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(2-aminoethylamino)ethylamino]propanoate
PubChem CID15828534
Molecular FormulaC8H19N3O2
Molecular Weight189.26 g/mol
Exact Mass189.15
IUPAC Namemethyl 3-[2-(2-aminoethylamino)ethylamino]propanoate
SMILESCOC(=O)CCNCCNCCN
InChIInChI=1S/C8H19N3O2/c1-13-8(12)2-4-10-6-7-11-5-3-9/h10-11H,2-7,9H2,1H3
InChIKeyAROGUUFALXNBOS-UHFFFAOYSA-N
XLogP-1.31
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 5-1.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-aminoethylamino)ethylamino]propanoate?
The IUPAC name of methyl 3-[2-(2-aminoethylamino)ethylamino]propanoate (CID 15828534) is methyl 3-[2-(2-aminoethylamino)ethylamino]propanoate.
What is the SMILES notation for methyl 3-[2-(2-aminoethylamino)ethylamino]propanoate?
The canonical SMILES for methyl 3-[2-(2-aminoethylamino)ethylamino]propanoate is COC(=O)CCNCCNCCN.
What is the InChIKey of methyl 3-[2-(2-aminoethylamino)ethylamino]propanoate?
The InChIKey is AROGUUFALXNBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N3O2/c1-13-8(12)2-4-10-6-7-11-5-3-9/h10-11H,2-7,9H2,1H3.
What are the key properties of methyl 3-[2-(2-aminoethylamino)ethylamino]propanoate?
methyl 3-[2-(2-aminoethylamino)ethylamino]propanoate has a molecular weight of 189.26 g/mol, XLogP of -1.31, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-aminoethylamino)ethylamino]propanoate is sourced from PubChem (CID 15828534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).