1-[3-(aminomethyl)pyrrolidin-1-yl]pent-4-yn-1-one

C10H16N2O — CID 103840848

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]pent-4-yn-1-one
SMILESC#CCCC(=O)N1CCC(CN)C1
InChIInChI=1S/C10H16N2O/c1-2-3-4-10(13)12-6-5-9(7-11)8-12/h1,9H,3-8,11H2
InChIKeyVYGDZDMOVKEAGR-UHFFFAOYSA-N
MW180.25 g/mol
LogP0.21
Rot. Bonds3

About 1-[3-(aminomethyl)pyrrolidin-1-yl]pent-4-yn-1-one

1-[3-(aminomethyl)pyrrolidin-1-yl]pent-4-yn-1-one (PubChem CID 103840848) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]pent-4-yn-1-one.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]pent-4-yn-1-one
PubChem CID103840848
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]pent-4-yn-1-one
SMILESC#CCCC(=O)N1CCC(CN)C1
InChIInChI=1S/C10H16N2O/c1-2-3-4-10(13)12-6-5-9(7-11)8-12/h1,9H,3-8,11H2
InChIKeyVYGDZDMOVKEAGR-UHFFFAOYSA-N
XLogP0.21
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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-[3-(aminomethyl)piperidin-1-yl]pent-4-yn-1-one
CID 103840808
1-(3-methylpyrrolidin-1-yl)pent-4-yn-1-one
CID 130660557
1-pent-4-ynoylpiperidine-4-carboxylic acid
CID 103840880
3-(aminomethyl)pyrrolidine-1-carboxylic acid
CID 18470958
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-cyclohexylbutan-1-one;hydrochloride
CID 119485378
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-propan-2-yloxypropan-1-one
CID 119484003
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-cyclohexylethanone;hydrochloride
CID 119260296
1-(4-ethylpiperidin-1-yl)hex-5-yn-1-one
CID 89040804
4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxo-N,N-dipropylbutanamide
CID 119483572
[3-(aminomethyl)pyrrolidin-1-yl]-cyclohexylmethanone
CID 62067909
5-[3-(aminomethyl)pyrrolidin-1-yl]-N,N-diethyl-5-oxopentanamide;hydrochloride
CID 119484079
1-(7-azabicyclo[2.2.1]heptan-7-yl)pent-4-yn-1-one
CID 130667339

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]pent-4-yn-1-one?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]pent-4-yn-1-one (CID 103840848) is 1-[3-(aminomethyl)pyrrolidin-1-yl]pent-4-yn-1-one.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]pent-4-yn-1-one?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]pent-4-yn-1-one is C#CCCC(=O)N1CCC(CN)C1.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]pent-4-yn-1-one?
The InChIKey is VYGDZDMOVKEAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-2-3-4-10(13)12-6-5-9(7-11)8-12/h1,9H,3-8,11H2.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]pent-4-yn-1-one?
1-[3-(aminomethyl)pyrrolidin-1-yl]pent-4-yn-1-one has a molecular weight of 180.25 g/mol, XLogP of 0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)pyrrolidin-1-yl]pent-4-yn-1-one is sourced from PubChem (CID 103840848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).