3,3-bis(ethylamino)prop-2-enoic acid

C7H14N2O2 — CID 87416208

IUPAC3,3-bis(ethylamino)prop-2-enoic acid
SMILESCCNC(=CC(=O)O)NCC
InChIInChI=1S/C7H14N2O2/c1-3-8-6(9-4-2)5-7(10)11/h5,8-9H,3-4H2,1-2H3,(H,10,11)
InChIKeyXGLOLZVSWNVWED-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.13
Rot. Bonds5

About 3,3-bis(ethylamino)prop-2-enoic acid

3,3-bis(ethylamino)prop-2-enoic acid (PubChem CID 87416208) has the molecular formula C7H14N2O2 and a molecular weight of 158.20 g/mol. Its IUPAC name is 3,3-bis(ethylamino)prop-2-enoic acid.

Molecular Properties

Compound Name3,3-bis(ethylamino)prop-2-enoic acid
PubChem CID87416208
Molecular FormulaC7H14N2O2
Molecular Weight158.20 g/mol
Exact Mass158.11
IUPAC Name3,3-bis(ethylamino)prop-2-enoic acid
SMILESCCNC(=CC(=O)O)NCC
InChIInChI=1S/C7H14N2O2/c1-3-8-6(9-4-2)5-7(10)11/h5,8-9H,3-4H2,1-2H3,(H,10,11)
InChIKeyXGLOLZVSWNVWED-UHFFFAOYSA-N
XLogP0.13
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(ethylamino)prop-2-enoic acid?
The IUPAC name of 3,3-bis(ethylamino)prop-2-enoic acid (CID 87416208) is 3,3-bis(ethylamino)prop-2-enoic acid.
What is the SMILES notation for 3,3-bis(ethylamino)prop-2-enoic acid?
The canonical SMILES for 3,3-bis(ethylamino)prop-2-enoic acid is CCNC(=CC(=O)O)NCC.
What is the InChIKey of 3,3-bis(ethylamino)prop-2-enoic acid?
The InChIKey is XGLOLZVSWNVWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2/c1-3-8-6(9-4-2)5-7(10)11/h5,8-9H,3-4H2,1-2H3,(H,10,11).
What are the key properties of 3,3-bis(ethylamino)prop-2-enoic acid?
3,3-bis(ethylamino)prop-2-enoic acid has a molecular weight of 158.20 g/mol, XLogP of 0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(ethylamino)prop-2-enoic acid is sourced from PubChem (CID 87416208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).