1-[5-(aminomethyl)-2,4-dimethylpiperidin-1-yl]prop-2-yn-1-one

C11H18N2O — CID 131001556

IUPAC1-[5-(aminomethyl)-2,4-dimethylpiperidin-1-yl]prop-2-yn-1-one
SMILESC#CC(=O)N1CC(CN)C(C)CC1C
InChIInChI=1S/C11H18N2O/c1-4-11(14)13-7-10(6-12)8(2)5-9(13)3/h1,8-10H,5-7,12H2,2-3H3
InChIKeyXLBCJGLJBZOPBB-UHFFFAOYSA-N
MW194.28 g/mol
LogP0.45
Rot. Bonds1

About 1-[5-(aminomethyl)-2,4-dimethylpiperidin-1-yl]prop-2-yn-1-one

1-[5-(aminomethyl)-2,4-dimethylpiperidin-1-yl]prop-2-yn-1-one (PubChem CID 131001556) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 1-[5-(aminomethyl)-2,4-dimethylpiperidin-1-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name1-[5-(aminomethyl)-2,4-dimethylpiperidin-1-yl]prop-2-yn-1-one
PubChem CID131001556
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name1-[5-(aminomethyl)-2,4-dimethylpiperidin-1-yl]prop-2-yn-1-one
SMILESC#CC(=O)N1CC(CN)C(C)CC1C
InChIInChI=1S/C11H18N2O/c1-4-11(14)13-7-10(6-12)8(2)5-9(13)3/h1,8-10H,5-7,12H2,2-3H3
InChIKeyXLBCJGLJBZOPBB-UHFFFAOYSA-N
XLogP0.45
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 50.45
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-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]but-2-yn-1-one
CID 107990772
[5-(aminomethyl)-2,4-dimethylpiperidin-1-yl]-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)methanone
CID 128880805
4-ethynyl-2-methylpyrrolidine-1-carboxylic acid
CID 90317127
1-(2-ethyl-3-methylpyrrolidin-1-yl)prop-2-yn-1-one
CID 130676362
3-methyl-1-prop-2-ynoylpiperidine-2-carboxylic acid
CID 107069872
1-(3,4,5-trimethylpiperazin-1-yl)prop-2-yn-1-one
CID 130702966
1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-3,3-dimethylbutan-1-one
CID 114960628
2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 114961096
1-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-2-ethylhexan-1-one
CID 113322450
tert-butyl (2R,4S)-4-ethynyl-2-methylpiperidine-1-carboxylate
CID 125425976
tert-butyl (2S,4R,5R)-5-ethyl-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 156802017
[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(azetidin-3-yl)methanone;hydrochloride
CID 130762786

Frequently Asked Questions

What is the IUPAC name of 1-[5-(aminomethyl)-2,4-dimethylpiperidin-1-yl]prop-2-yn-1-one?
The IUPAC name of 1-[5-(aminomethyl)-2,4-dimethylpiperidin-1-yl]prop-2-yn-1-one (CID 131001556) is 1-[5-(aminomethyl)-2,4-dimethylpiperidin-1-yl]prop-2-yn-1-one.
What is the SMILES notation for 1-[5-(aminomethyl)-2,4-dimethylpiperidin-1-yl]prop-2-yn-1-one?
The canonical SMILES for 1-[5-(aminomethyl)-2,4-dimethylpiperidin-1-yl]prop-2-yn-1-one is C#CC(=O)N1CC(CN)C(C)CC1C.
What is the InChIKey of 1-[5-(aminomethyl)-2,4-dimethylpiperidin-1-yl]prop-2-yn-1-one?
The InChIKey is XLBCJGLJBZOPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-4-11(14)13-7-10(6-12)8(2)5-9(13)3/h1,8-10H,5-7,12H2,2-3H3.
What are the key properties of 1-[5-(aminomethyl)-2,4-dimethylpiperidin-1-yl]prop-2-yn-1-one?
1-[5-(aminomethyl)-2,4-dimethylpiperidin-1-yl]prop-2-yn-1-one has a molecular weight of 194.28 g/mol, XLogP of 0.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(aminomethyl)-2,4-dimethylpiperidin-1-yl]prop-2-yn-1-one is sourced from PubChem (CID 131001556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).