1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]prop-2-en-1-one;ethane

C12H24N2O — CID 172577621

IUPAC1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]prop-2-en-1-one;ethane
SMILESC=CC(=O)N1CC(C)C(N(C)C)C1.CC
InChIInChI=1S/C10H18N2O.C2H6/c1-5-10(13)12-6-8(2)9(7-12)11(3)4;1-2/h5,8-9H,1,6-7H2,2-4H3;1-2H3
InChIKeyPUXCBEWWZCMAEZ-UHFFFAOYSA-N
MW212.34 g/mol
LogP1.61
Rot. Bonds2

About 1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]prop-2-en-1-one;ethane

1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]prop-2-en-1-one;ethane (PubChem CID 172577621) has the molecular formula C12H24N2O and a molecular weight of 212.34 g/mol. Its IUPAC name is 1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]prop-2-en-1-one;ethane.

Molecular Properties

Compound Name1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]prop-2-en-1-one;ethane
PubChem CID172577621
Molecular FormulaC12H24N2O
Molecular Weight212.34 g/mol
Exact Mass212.19
IUPAC Name1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]prop-2-en-1-one;ethane
SMILESC=CC(=O)N1CC(C)C(N(C)C)C1.CC
InChIInChI=1S/C10H18N2O.C2H6/c1-5-10(13)12-6-8(2)9(7-12)11(3)4;1-2/h5,8-9H,1,6-7H2,2-4H3;1-2H3
InChIKeyPUXCBEWWZCMAEZ-UHFFFAOYSA-N
XLogP1.61
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]prop-2-en-1-one;ethane?
The IUPAC name of 1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]prop-2-en-1-one;ethane (CID 172577621) is 1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]prop-2-en-1-one;ethane.
What is the SMILES notation for 1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]prop-2-en-1-one;ethane?
The canonical SMILES for 1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]prop-2-en-1-one;ethane is C=CC(=O)N1CC(C)C(N(C)C)C1.CC.
What is the InChIKey of 1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]prop-2-en-1-one;ethane?
The InChIKey is PUXCBEWWZCMAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O.C2H6/c1-5-10(13)12-6-8(2)9(7-12)11(3)4;1-2/h5,8-9H,1,6-7H2,2-4H3;1-2H3.
What are the key properties of 1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]prop-2-en-1-one;ethane?
1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]prop-2-en-1-one;ethane has a molecular weight of 212.34 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]prop-2-en-1-one;ethane is sourced from PubChem (CID 172577621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).