methyl 4-[3-(dimethylamino)propylamino]-2-ethylbut-2-enoate

C12H24N2O2 — CID 103235961

IUPACmethyl 4-[3-(dimethylamino)propylamino]-2-ethylbut-2-enoate
SMILESCCC(=CCNCCCN(C)C)C(=O)OC
InChIInChI=1S/C12H24N2O2/c1-5-11(12(15)16-4)7-9-13-8-6-10-14(2)3/h7,13H,5-6,8-10H2,1-4H3
InChIKeyBAKJSEYBPNDAOB-UHFFFAOYSA-N
MW228.34 g/mol
LogP1.04
Rot. Bonds8

About methyl 4-[3-(dimethylamino)propylamino]-2-ethylbut-2-enoate

methyl 4-[3-(dimethylamino)propylamino]-2-ethylbut-2-enoate (PubChem CID 103235961) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is methyl 4-[3-(dimethylamino)propylamino]-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[3-(dimethylamino)propylamino]-2-ethylbut-2-enoate
PubChem CID103235961
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Namemethyl 4-[3-(dimethylamino)propylamino]-2-ethylbut-2-enoate
SMILESCCC(=CCNCCCN(C)C)C(=O)OC
InChIInChI=1S/C12H24N2O2/c1-5-11(12(15)16-4)7-9-13-8-6-10-14(2)3/h7,13H,5-6,8-10H2,1-4H3
InChIKeyBAKJSEYBPNDAOB-UHFFFAOYSA-N
XLogP1.04
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.04
H-Bond Donors ≤ 51
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 methyl 4-[3-(dimethylamino)propylamino]-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-[3-(dimethylamino)propylamino]-2-ethylbut-2-enoate (CID 103235961) is methyl 4-[3-(dimethylamino)propylamino]-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-[3-(dimethylamino)propylamino]-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-[3-(dimethylamino)propylamino]-2-ethylbut-2-enoate is CCC(=CCNCCCN(C)C)C(=O)OC.
What is the InChIKey of methyl 4-[3-(dimethylamino)propylamino]-2-ethylbut-2-enoate?
The InChIKey is BAKJSEYBPNDAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-5-11(12(15)16-4)7-9-13-8-6-10-14(2)3/h7,13H,5-6,8-10H2,1-4H3.
What are the key properties of methyl 4-[3-(dimethylamino)propylamino]-2-ethylbut-2-enoate?
methyl 4-[3-(dimethylamino)propylamino]-2-ethylbut-2-enoate has a molecular weight of 228.34 g/mol, XLogP of 1.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(dimethylamino)propylamino]-2-ethylbut-2-enoate is sourced from PubChem (CID 103235961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).