4-[2-(dimethylamino)ethyl-propylamino]but-2-enoic acid

C11H22N2O2 — CID 76941099

IUPAC4-[2-(dimethylamino)ethyl-propylamino]but-2-enoic acid
SMILESCCCN(CC=CC(=O)O)CCN(C)C
InChIInChI=1S/C11H22N2O2/c1-4-7-13(10-9-12(2)3)8-5-6-11(14)15/h5-6H,4,7-10H2,1-3H3,(H,14,15)
InChIKeyJIDOOGWOAWEXPJ-UHFFFAOYSA-N
MW214.31 g/mol
LogP0.90
Rot. Bonds8

About 4-[2-(dimethylamino)ethyl-propylamino]but-2-enoic acid

4-[2-(dimethylamino)ethyl-propylamino]but-2-enoic acid (PubChem CID 76941099) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl-propylamino]but-2-enoic acid.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl-propylamino]but-2-enoic acid
PubChem CID76941099
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Name4-[2-(dimethylamino)ethyl-propylamino]but-2-enoic acid
SMILESCCCN(CC=CC(=O)O)CCN(C)C
InChIInChI=1S/C11H22N2O2/c1-4-7-13(10-9-12(2)3)8-5-6-11(14)15/h5-6H,4,7-10H2,1-3H3,(H,14,15)
InChIKeyJIDOOGWOAWEXPJ-UHFFFAOYSA-N
XLogP0.90
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 50.90
H-Bond Donors ≤ 51
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 4-[2-(dimethylamino)ethyl-propylamino]but-2-enoic acid?
The IUPAC name of 4-[2-(dimethylamino)ethyl-propylamino]but-2-enoic acid (CID 76941099) is 4-[2-(dimethylamino)ethyl-propylamino]but-2-enoic acid.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl-propylamino]but-2-enoic acid?
The canonical SMILES for 4-[2-(dimethylamino)ethyl-propylamino]but-2-enoic acid is CCCN(CC=CC(=O)O)CCN(C)C.
What is the InChIKey of 4-[2-(dimethylamino)ethyl-propylamino]but-2-enoic acid?
The InChIKey is JIDOOGWOAWEXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2/c1-4-7-13(10-9-12(2)3)8-5-6-11(14)15/h5-6H,4,7-10H2,1-3H3,(H,14,15).
What are the key properties of 4-[2-(dimethylamino)ethyl-propylamino]but-2-enoic acid?
4-[2-(dimethylamino)ethyl-propylamino]but-2-enoic acid has a molecular weight of 214.31 g/mol, XLogP of 0.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl-propylamino]but-2-enoic acid is sourced from PubChem (CID 76941099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).