ethyl (E)-4-(2-aminoethylamino)but-2-enoate

C8H16N2O2 — CID 80548186

IUPACethyl (E)-4-(2-aminoethylamino)but-2-enoate
SMILESCCOC(=O)/C=C/CNCCN
InChIInChI=1S/C8H16N2O2/c1-2-12-8(11)4-3-6-10-7-5-9/h3-4,10H,2,5-7,9H2,1H3/b4-3+
InChIKeyXOTWJSSCEXBJOR-ONEGZZNKSA-N
MW172.23 g/mol
LogP-0.35
Rot. Bonds6

About ethyl (E)-4-(2-aminoethylamino)but-2-enoate

ethyl (E)-4-(2-aminoethylamino)but-2-enoate (PubChem CID 80548186) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is ethyl (E)-4-(2-aminoethylamino)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(2-aminoethylamino)but-2-enoate
PubChem CID80548186
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Nameethyl (E)-4-(2-aminoethylamino)but-2-enoate
SMILESCCOC(=O)/C=C/CNCCN
InChIInChI=1S/C8H16N2O2/c1-2-12-8(11)4-3-6-10-7-5-9/h3-4,10H,2,5-7,9H2,1H3/b4-3+
InChIKeyXOTWJSSCEXBJOR-ONEGZZNKSA-N
XLogP-0.35
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(2-aminoethylamino)but-2-enoate?
The IUPAC name of ethyl (E)-4-(2-aminoethylamino)but-2-enoate (CID 80548186) is ethyl (E)-4-(2-aminoethylamino)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(2-aminoethylamino)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(2-aminoethylamino)but-2-enoate is CCOC(=O)/C=C/CNCCN.
What is the InChIKey of ethyl (E)-4-(2-aminoethylamino)but-2-enoate?
The InChIKey is XOTWJSSCEXBJOR-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-2-12-8(11)4-3-6-10-7-5-9/h3-4,10H,2,5-7,9H2,1H3/b4-3+.
What are the key properties of ethyl (E)-4-(2-aminoethylamino)but-2-enoate?
ethyl (E)-4-(2-aminoethylamino)but-2-enoate has a molecular weight of 172.23 g/mol, XLogP of -0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(2-aminoethylamino)but-2-enoate is sourced from PubChem (CID 80548186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).