1-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]but-2-yn-1-one

C10H16N2O — CID 107990772

IUPAC1-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CC(CN)CC1C
InChIInChI=1S/C10H16N2O/c1-3-4-10(13)12-7-9(6-11)5-8(12)2/h8-9H,5-7,11H2,1-2H3
InChIKeyUMBXEKRQVZYSIL-UHFFFAOYSA-N
MW180.25 g/mol
LogP0.21
Rot. Bonds1

About 1-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]but-2-yn-1-one

1-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 107990772) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]but-2-yn-1-one
PubChem CID107990772
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name1-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CC(CN)CC1C
InChIInChI=1S/C10H16N2O/c1-3-4-10(13)12-7-9(6-11)5-8(12)2/h8-9H,5-7,11H2,1-2H3
InChIKeyUMBXEKRQVZYSIL-UHFFFAOYSA-N
XLogP0.21
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethylpiperidin-1-yl)but-2-yn-1-one
CID 131067309
[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 104856469
[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(azetidin-3-yl)methanone;hydrochloride
CID 130762786
[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(oxan-2-yl)methanone
CID 115491882
1-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-2-ethylhexan-1-one
CID 113322450
(E)-1-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 115491830
(2S)-1-acetyl-4-(aminomethyl)pyrrolidine-2-carbaldehyde
CID 88885652
[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 115491771
1-[5-(aminomethyl)-2,4-dimethylpiperidin-1-yl]prop-2-yn-1-one
CID 131001556
1-[2-(aminomethyl)-6-methylpiperidin-1-yl]but-2-yn-1-one
CID 107990412
[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 103840438
[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(2,3-dichlorophenyl)methanone
CID 115491945

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]but-2-yn-1-one (CID 107990772) is 1-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CC(CN)CC1C.
What is the InChIKey of 1-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]but-2-yn-1-one?
The InChIKey is UMBXEKRQVZYSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-3-4-10(13)12-7-9(6-11)5-8(12)2/h8-9H,5-7,11H2,1-2H3.
What are the key properties of 1-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]but-2-yn-1-one?
1-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 180.25 g/mol, XLogP of 0.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 107990772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).