4-[3-(dimethylamino)propylamino]-2-ethylbut-2-enoic acid

C11H22N2O2 — CID 103235967

IUPAC4-[3-(dimethylamino)propylamino]-2-ethylbut-2-enoic acid
SMILESCCC(=CCNCCCN(C)C)C(=O)O
InChIInChI=1S/C11H22N2O2/c1-4-10(11(14)15)6-8-12-7-5-9-13(2)3/h6,12H,4-5,7-9H2,1-3H3,(H,14,15)
InChIKeyVZGPWLWLNDHAHW-UHFFFAOYSA-N
MW214.31 g/mol
LogP0.95
Rot. Bonds8

About 4-[3-(dimethylamino)propylamino]-2-ethylbut-2-enoic acid

4-[3-(dimethylamino)propylamino]-2-ethylbut-2-enoic acid (PubChem CID 103235967) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propylamino]-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-[3-(dimethylamino)propylamino]-2-ethylbut-2-enoic acid
PubChem CID103235967
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Name4-[3-(dimethylamino)propylamino]-2-ethylbut-2-enoic acid
SMILESCCC(=CCNCCCN(C)C)C(=O)O
InChIInChI=1S/C11H22N2O2/c1-4-10(11(14)15)6-8-12-7-5-9-13(2)3/h6,12H,4-5,7-9H2,1-3H3,(H,14,15)
InChIKeyVZGPWLWLNDHAHW-UHFFFAOYSA-N
XLogP0.95
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

2-methyl-2,5-dihydro-1H-pyrrole-3-carboxylic acid
CID 15125944
2-Methyl-5-(methylamino)pent-2-enoic acid
CID 57317346
2-Ethyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid
CID 103235316
2-Ethyl-4-(3,3,3-trifluoropropylamino)but-2-enoic acid
CID 103250342
4-(2,2-Difluoroethylamino)-2-ethylbut-2-enoic acid
CID 103260429
2-Ethyl-4-(4,4,4-trifluorobutylamino)but-2-enoic acid
CID 103261914
2-Ethyl-4-(5,5,5-trifluoropentylamino)but-2-enoic acid
CID 103262033
2-Ethyl-4-(4,4,4-trifluorobutan-2-ylamino)but-2-enoic acid
CID 105942272
2-Ethyl-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoic acid
CID 106294349
1-Methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid
CID 4684920
(E)-4-(butylamino)-2-methylpent-2-enoic acid
CID 17962500
(E)-5-(tert-butylamino)-2-methylpent-2-enoic acid
CID 18650434

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propylamino]-2-ethylbut-2-enoic acid?
The IUPAC name of 4-[3-(dimethylamino)propylamino]-2-ethylbut-2-enoic acid (CID 103235967) is 4-[3-(dimethylamino)propylamino]-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-[3-(dimethylamino)propylamino]-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-[3-(dimethylamino)propylamino]-2-ethylbut-2-enoic acid is CCC(=CCNCCCN(C)C)C(=O)O.
What is the InChIKey of 4-[3-(dimethylamino)propylamino]-2-ethylbut-2-enoic acid?
The InChIKey is VZGPWLWLNDHAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2/c1-4-10(11(14)15)6-8-12-7-5-9-13(2)3/h6,12H,4-5,7-9H2,1-3H3,(H,14,15).
What are the key properties of 4-[3-(dimethylamino)propylamino]-2-ethylbut-2-enoic acid?
4-[3-(dimethylamino)propylamino]-2-ethylbut-2-enoic acid has a molecular weight of 214.31 g/mol, XLogP of 0.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propylamino]-2-ethylbut-2-enoic acid is sourced from PubChem (CID 103235967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).