methyl 4-[2-(dimethylamino)ethyl-methylamino]-2-ethylbut-2-enoate

C12H24N2O2 — CID 77101121

IUPACmethyl 4-[2-(dimethylamino)ethyl-methylamino]-2-ethylbut-2-enoate
SMILESCCC(=CCN(C)CCN(C)C)C(=O)OC
InChIInChI=1S/C12H24N2O2/c1-6-11(12(15)16-5)7-8-14(4)10-9-13(2)3/h7H,6,8-10H2,1-5H3
InChIKeyUXQQCTSWJGRVSS-UHFFFAOYSA-N
MW228.34 g/mol
LogP0.99
Rot. Bonds7

About methyl 4-[2-(dimethylamino)ethyl-methylamino]-2-ethylbut-2-enoate

methyl 4-[2-(dimethylamino)ethyl-methylamino]-2-ethylbut-2-enoate (PubChem CID 77101121) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is methyl 4-[2-(dimethylamino)ethyl-methylamino]-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[2-(dimethylamino)ethyl-methylamino]-2-ethylbut-2-enoate
PubChem CID77101121
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Namemethyl 4-[2-(dimethylamino)ethyl-methylamino]-2-ethylbut-2-enoate
SMILESCCC(=CCN(C)CCN(C)C)C(=O)OC
InChIInChI=1S/C12H24N2O2/c1-6-11(12(15)16-5)7-8-14(4)10-9-13(2)3/h7H,6,8-10H2,1-5H3
InChIKeyUXQQCTSWJGRVSS-UHFFFAOYSA-N
XLogP0.99
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 4-[2-(dimethylamino)ethyl-methylamino]-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-[2-(dimethylamino)ethyl-methylamino]-2-ethylbut-2-enoate (CID 77101121) is methyl 4-[2-(dimethylamino)ethyl-methylamino]-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-[2-(dimethylamino)ethyl-methylamino]-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-[2-(dimethylamino)ethyl-methylamino]-2-ethylbut-2-enoate is CCC(=CCN(C)CCN(C)C)C(=O)OC.
What is the InChIKey of methyl 4-[2-(dimethylamino)ethyl-methylamino]-2-ethylbut-2-enoate?
The InChIKey is UXQQCTSWJGRVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-6-11(12(15)16-5)7-8-14(4)10-9-13(2)3/h7H,6,8-10H2,1-5H3.
What are the key properties of methyl 4-[2-(dimethylamino)ethyl-methylamino]-2-ethylbut-2-enoate?
methyl 4-[2-(dimethylamino)ethyl-methylamino]-2-ethylbut-2-enoate has a molecular weight of 228.34 g/mol, XLogP of 0.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(dimethylamino)ethyl-methylamino]-2-ethylbut-2-enoate is sourced from PubChem (CID 77101121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).