1-[3-(dimethylamino)pyrrolidin-1-yl]hex-5-yn-1-one

C12H20N2O — CID 87057862

IUPAC1-[3-(dimethylamino)pyrrolidin-1-yl]hex-5-yn-1-one
SMILESC#CCCCC(=O)N1CCC(N(C)C)C1
InChIInChI=1S/C12H20N2O/c1-4-5-6-7-12(15)14-9-8-11(10-14)13(2)3/h1,11H,5-10H2,2-3H3
InChIKeyHLJXGWYJPFQOCK-UHFFFAOYSA-N
MW208.30 g/mol
LogP0.95
Rot. Bonds4

About 1-[3-(dimethylamino)pyrrolidin-1-yl]hex-5-yn-1-one

1-[3-(dimethylamino)pyrrolidin-1-yl]hex-5-yn-1-one (PubChem CID 87057862) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-[3-(dimethylamino)pyrrolidin-1-yl]hex-5-yn-1-one.

Molecular Properties

Compound Name1-[3-(dimethylamino)pyrrolidin-1-yl]hex-5-yn-1-one
PubChem CID87057862
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name1-[3-(dimethylamino)pyrrolidin-1-yl]hex-5-yn-1-one
SMILESC#CCCCC(=O)N1CCC(N(C)C)C1
InChIInChI=1S/C12H20N2O/c1-4-5-6-7-12(15)14-9-8-11(10-14)13(2)3/h1,11H,5-10H2,2-3H3
InChIKeyHLJXGWYJPFQOCK-UHFFFAOYSA-N
XLogP0.95
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethylpiperidin-1-yl)hex-5-yn-1-one
CID 89040804
3-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]propan-1-one
CID 63164681
1-(3-methylpyrrolidin-1-yl)pent-4-yn-1-one
CID 130660557
2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]ethanone
CID 55246948
3-(3-aminocyclohexyl)-1-[3-(dimethylamino)pyrrolidin-1-yl]propan-1-one
CID 80701437
1-[3-(dimethylamino)pyrrolidin-1-yl]-2-piperazin-1-ylethanone
CID 55169216
1-[3-(dimethylamino)pyrrolidin-1-yl]-3-piperidin-3-ylpropan-1-one
CID 63167273
1-(3-hydroxyazetidin-1-yl)hept-6-yn-1-one
CID 103909260
1-[3-(dimethylamino)azepan-1-yl]-5-phenylpentane-1,5-dione
CID 78087224
1-[3-(dimethylamino)pyrrolidin-1-yl]-2-[methyl(methylamino)amino]ethanone
CID 177006682
2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]-prop-2-ynylamino]acetic acid
CID 79284058
1-[3-(dimethylamino)piperidin-1-yl]-2-hydroxyethanone
CID 131155211

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)pyrrolidin-1-yl]hex-5-yn-1-one?
The IUPAC name of 1-[3-(dimethylamino)pyrrolidin-1-yl]hex-5-yn-1-one (CID 87057862) is 1-[3-(dimethylamino)pyrrolidin-1-yl]hex-5-yn-1-one.
What is the SMILES notation for 1-[3-(dimethylamino)pyrrolidin-1-yl]hex-5-yn-1-one?
The canonical SMILES for 1-[3-(dimethylamino)pyrrolidin-1-yl]hex-5-yn-1-one is C#CCCCC(=O)N1CCC(N(C)C)C1.
What is the InChIKey of 1-[3-(dimethylamino)pyrrolidin-1-yl]hex-5-yn-1-one?
The InChIKey is HLJXGWYJPFQOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-4-5-6-7-12(15)14-9-8-11(10-14)13(2)3/h1,11H,5-10H2,2-3H3.
What are the key properties of 1-[3-(dimethylamino)pyrrolidin-1-yl]hex-5-yn-1-one?
1-[3-(dimethylamino)pyrrolidin-1-yl]hex-5-yn-1-one has a molecular weight of 208.30 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)pyrrolidin-1-yl]hex-5-yn-1-one is sourced from PubChem (CID 87057862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).