ethane;methanamine;methoxymethane;1-(3-methylpyrrolidin-1-yl)but-2-yn-1-one

C16H36N2O2 — CID 178118742

IUPACethane;methanamine;methoxymethane;1-(3-methylpyrrolidin-1-yl)but-2-yn-1-one
SMILESCC.CC.CC#CC(=O)N1CCC(C)C1.CN.COC
InChIInChI=1S/C9H13NO.C2H6O.2C2H6.CH5N/c1-3-4-9(11)10-6-5-8(2)7-10;1-3-2;3*1-2/h8H,5-7H2,1-2H3;1-2H3;2*1-2H3;2H2,1H3
InChIKeyBCEPBOCHPSEKLX-UHFFFAOYSA-N
MW288.48 g/mol
LogP2.77
Rot. Bonds

About ethane;methanamine;methoxymethane;1-(3-methylpyrrolidin-1-yl)but-2-yn-1-one

ethane;methanamine;methoxymethane;1-(3-methylpyrrolidin-1-yl)but-2-yn-1-one (PubChem CID 178118742) has the molecular formula C16H36N2O2 and a molecular weight of 288.48 g/mol. Its IUPAC name is ethane;methanamine;methoxymethane;1-(3-methylpyrrolidin-1-yl)but-2-yn-1-one.

Molecular Properties

Compound Nameethane;methanamine;methoxymethane;1-(3-methylpyrrolidin-1-yl)but-2-yn-1-one
PubChem CID178118742
Molecular FormulaC16H36N2O2
Molecular Weight288.48 g/mol
Exact Mass288.28
IUPAC Nameethane;methanamine;methoxymethane;1-(3-methylpyrrolidin-1-yl)but-2-yn-1-one
SMILESCC.CC.CC#CC(=O)N1CCC(C)C1.CN.COC
InChIInChI=1S/C9H13NO.C2H6O.2C2H6.CH5N/c1-3-4-9(11)10-6-5-8(2)7-10;1-3-2;3*1-2/h8H,5-7H2,1-2H3;1-2H3;2*1-2H3;2H2,1H3
InChIKeyBCEPBOCHPSEKLX-UHFFFAOYSA-N
XLogP2.77
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.48
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-(3-methylpyrrolidin-1-yl)but-2-yn-1-one
CID 142291069
1-(4-methylpiperidin-1-yl)but-2-yn-1-one
CID 118234091
1-(3-hydroxypyrrolidin-1-yl)but-2-yn-1-one
CID 107989544
1-(4-hydroxy-3-methylpiperidin-1-yl)but-2-yn-1-one
CID 107989675
1-(3-ethylpyrrolidin-1-yl)but-2-yn-1-one
CID 127015121
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]but-2-yn-1-one
CID 107989624
1-(3-methylpiperazin-1-yl)but-2-yn-1-one
CID 107990484
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]but-2-yn-1-one
CID 107989683
methyl 1-but-2-ynoyl-4-methylpyrrolidine-3-carboxylate
CID 107991040
acetonitrile;ethane;1-[4-(methylamino)piperidin-1-yl]but-2-yn-1-one
CID 168894399
1-[2-(aminomethyl)morpholin-4-yl]but-2-yn-1-one
CID 107990828
1-(2,5-dimethylpiperidin-1-yl)but-2-yn-1-one
CID 131067309

Frequently Asked Questions

What is the IUPAC name of ethane;methanamine;methoxymethane;1-(3-methylpyrrolidin-1-yl)but-2-yn-1-one?
The IUPAC name of ethane;methanamine;methoxymethane;1-(3-methylpyrrolidin-1-yl)but-2-yn-1-one (CID 178118742) is ethane;methanamine;methoxymethane;1-(3-methylpyrrolidin-1-yl)but-2-yn-1-one.
What is the SMILES notation for ethane;methanamine;methoxymethane;1-(3-methylpyrrolidin-1-yl)but-2-yn-1-one?
The canonical SMILES for ethane;methanamine;methoxymethane;1-(3-methylpyrrolidin-1-yl)but-2-yn-1-one is CC.CC.CC#CC(=O)N1CCC(C)C1.CN.COC.
What is the InChIKey of ethane;methanamine;methoxymethane;1-(3-methylpyrrolidin-1-yl)but-2-yn-1-one?
The InChIKey is BCEPBOCHPSEKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO.C2H6O.2C2H6.CH5N/c1-3-4-9(11)10-6-5-8(2)7-10;1-3-2;3*1-2/h8H,5-7H2,1-2H3;1-2H3;2*1-2H3;2H2,1H3.
What are the key properties of ethane;methanamine;methoxymethane;1-(3-methylpyrrolidin-1-yl)but-2-yn-1-one?
ethane;methanamine;methoxymethane;1-(3-methylpyrrolidin-1-yl)but-2-yn-1-one has a molecular weight of 288.48 g/mol, XLogP of 2.77, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanamine;methoxymethane;1-(3-methylpyrrolidin-1-yl)but-2-yn-1-one is sourced from PubChem (CID 178118742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).