1-[3-(methylaminomethyl)pyrrolidin-1-yl]pent-4-en-1-one

C11H20N2O — CID 63263402

IUPAC1-[3-(methylaminomethyl)pyrrolidin-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CCC(CNC)C1
InChIInChI=1S/C11H20N2O/c1-3-4-5-11(14)13-7-6-10(9-13)8-12-2/h3,10,12H,1,4-9H2,2H3
InChIKeySCRADWYOKVBTCB-UHFFFAOYSA-N
MW196.29 g/mol
LogP1.02
Rot. Bonds5

About 1-[3-(methylaminomethyl)pyrrolidin-1-yl]pent-4-en-1-one

1-[3-(methylaminomethyl)pyrrolidin-1-yl]pent-4-en-1-one (PubChem CID 63263402) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-[3-(methylaminomethyl)pyrrolidin-1-yl]pent-4-en-1-one.

Molecular Properties

Compound Name1-[3-(methylaminomethyl)pyrrolidin-1-yl]pent-4-en-1-one
PubChem CID63263402
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name1-[3-(methylaminomethyl)pyrrolidin-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CCC(CNC)C1
InChIInChI=1S/C11H20N2O/c1-3-4-5-11(14)13-7-6-10(9-13)8-12-2/h3,10,12H,1,4-9H2,2H3
InChIKeySCRADWYOKVBTCB-UHFFFAOYSA-N
XLogP1.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylaminomethyl)pyrrolidin-1-yl]pent-4-en-1-one?
The IUPAC name of 1-[3-(methylaminomethyl)pyrrolidin-1-yl]pent-4-en-1-one (CID 63263402) is 1-[3-(methylaminomethyl)pyrrolidin-1-yl]pent-4-en-1-one.
What is the SMILES notation for 1-[3-(methylaminomethyl)pyrrolidin-1-yl]pent-4-en-1-one?
The canonical SMILES for 1-[3-(methylaminomethyl)pyrrolidin-1-yl]pent-4-en-1-one is C=CCCC(=O)N1CCC(CNC)C1.
What is the InChIKey of 1-[3-(methylaminomethyl)pyrrolidin-1-yl]pent-4-en-1-one?
The InChIKey is SCRADWYOKVBTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-3-4-5-11(14)13-7-6-10(9-13)8-12-2/h3,10,12H,1,4-9H2,2H3.
What are the key properties of 1-[3-(methylaminomethyl)pyrrolidin-1-yl]pent-4-en-1-one?
1-[3-(methylaminomethyl)pyrrolidin-1-yl]pent-4-en-1-one has a molecular weight of 196.29 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylaminomethyl)pyrrolidin-1-yl]pent-4-en-1-one is sourced from PubChem (CID 63263402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).