3-[3-(diethylamino)propyl-prop-2-enylamino]-2-methylpropanoic acid

C14H28N2O2 — CID 82328033

IUPAC3-[3-(diethylamino)propyl-prop-2-enylamino]-2-methylpropanoic acid
SMILESC=CCN(CCCN(CC)CC)CC(C)C(=O)O
InChIInChI=1S/C14H28N2O2/c1-5-9-16(12-13(4)14(17)18)11-8-10-15(6-2)7-3/h5,13H,1,6-12H2,2-4H3,(H,17,18)
InChIKeyBVPKHKKJLNTXCM-UHFFFAOYSA-N
MW256.39 g/mol
LogP1.93
Rot. Bonds11

About 3-[3-(diethylamino)propyl-prop-2-enylamino]-2-methylpropanoic acid

3-[3-(diethylamino)propyl-prop-2-enylamino]-2-methylpropanoic acid (PubChem CID 82328033) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 3-[3-(diethylamino)propyl-prop-2-enylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-(diethylamino)propyl-prop-2-enylamino]-2-methylpropanoic acid
PubChem CID82328033
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Name3-[3-(diethylamino)propyl-prop-2-enylamino]-2-methylpropanoic acid
SMILESC=CCN(CCCN(CC)CC)CC(C)C(=O)O
InChIInChI=1S/C14H28N2O2/c1-5-9-16(12-13(4)14(17)18)11-8-10-15(6-2)7-3/h5,13H,1,6-12H2,2-4H3,(H,17,18)
InChIKeyBVPKHKKJLNTXCM-UHFFFAOYSA-N
XLogP1.93
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(diethylamino)propyl-(2-methylpropyl)amino]-2-methylpropanoic acid
CID 82329011
3-[(2-amino-2-oxoethyl)-[3-(diethylamino)propyl]amino]-2-methylpropanoic acid
CID 82326827
3-[ethyl(propyl)amino]-2-methylpropanoic acid
CID 43538770
3-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-2-methylpropanoic acid
CID 106484521
3-[butanoyl-[3-(diethylamino)propyl]amino]-2-methylpropanoic acid
CID 82323456
3-[[2-(butylamino)-2-oxoethyl]-prop-2-enylamino]-2-methylpropanoic acid
CID 82327249
3-[2-carboxyethyl-[2-(diethylamino)ethyl]amino]-2-methylpropanoic acid
CID 82329266
3-[ethyl(3-methylbut-2-enyl)amino]-2-methylpropanoic acid
CID 62853147
3-[ethyl(4-methoxybutyl)amino]-2-methylpropanoic acid
CID 104648447
3-[heptyl(hexyl)amino]-2-methylpropanoic acid
CID 82328811
3-[3-chloroprop-2-enyl(ethyl)amino]-2-methylpropanoic acid
CID 76950809
3-[2-(dimethylamino)ethyl-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid
CID 82330442

Frequently Asked Questions

What is the IUPAC name of 3-[3-(diethylamino)propyl-prop-2-enylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[3-(diethylamino)propyl-prop-2-enylamino]-2-methylpropanoic acid (CID 82328033) is 3-[3-(diethylamino)propyl-prop-2-enylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-(diethylamino)propyl-prop-2-enylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-(diethylamino)propyl-prop-2-enylamino]-2-methylpropanoic acid is C=CCN(CCCN(CC)CC)CC(C)C(=O)O.
What is the InChIKey of 3-[3-(diethylamino)propyl-prop-2-enylamino]-2-methylpropanoic acid?
The InChIKey is BVPKHKKJLNTXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-5-9-16(12-13(4)14(17)18)11-8-10-15(6-2)7-3/h5,13H,1,6-12H2,2-4H3,(H,17,18).
What are the key properties of 3-[3-(diethylamino)propyl-prop-2-enylamino]-2-methylpropanoic acid?
3-[3-(diethylamino)propyl-prop-2-enylamino]-2-methylpropanoic acid has a molecular weight of 256.39 g/mol, XLogP of 1.93, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(diethylamino)propyl-prop-2-enylamino]-2-methylpropanoic acid is sourced from PubChem (CID 82328033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).