1-[2-(aminomethyl)-6-methylpiperidin-1-yl]but-2-yn-1-one

C11H18N2O — CID 107990412

IUPAC1-[2-(aminomethyl)-6-methylpiperidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1C(C)CCCC1CN
InChIInChI=1S/C11H18N2O/c1-3-5-11(14)13-9(2)6-4-7-10(13)8-12/h9-10H,4,6-8,12H2,1-2H3
InChIKeyHZNTZUIUUWKSFS-UHFFFAOYSA-N
MW194.28 g/mol
LogP0.74
Rot. Bonds1

About 1-[2-(aminomethyl)-6-methylpiperidin-1-yl]but-2-yn-1-one

1-[2-(aminomethyl)-6-methylpiperidin-1-yl]but-2-yn-1-one (PubChem CID 107990412) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-6-methylpiperidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)-6-methylpiperidin-1-yl]but-2-yn-1-one
PubChem CID107990412
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name1-[2-(aminomethyl)-6-methylpiperidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1C(C)CCCC1CN
InChIInChI=1S/C11H18N2O/c1-3-5-11(14)13-9(2)6-4-7-10(13)8-12/h9-10H,4,6-8,12H2,1-2H3
InChIKeyHZNTZUIUUWKSFS-UHFFFAOYSA-N
XLogP0.74
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 ≤ 50.74
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

[2-(aminomethyl)-6-methylpiperidin-1-yl]-(1-methylcyclohexyl)methanone
CID 106828022
[2-(aminomethyl)-6-methylpiperidin-1-yl]-(5-methyloxolan-3-yl)methanone
CID 114826409
1-[2-(aminomethyl)-6-methylpiperidin-1-yl]-2-methoxy-2-methylbutan-1-one
CID 114106030
[2-(aminomethyl)-6-methylpiperidin-1-yl]-(3-methylimidazol-4-yl)methanone
CID 103511576
1-[2-(aminomethyl)-6-methylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 77015493
1-(3,5-dimethylmorpholin-4-yl)but-2-yn-1-one
CID 131000804
1-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]but-2-yn-1-one
CID 107990772
[2-(aminomethyl)-6-methylpiperidin-1-yl]-(4,5-dibromothiophen-2-yl)methanone
CID 80537943
6-[2-(aminomethyl)-6-methylpiperidine-1-carbonyl]-1H-pyridin-2-one
CID 114040275
[2-(aminomethyl)-6-methylpiperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
CID 107127252
[2-(aminomethyl)-6-methylpiperidin-1-yl]-(2-chloro-4-methylphenyl)methanone
CID 106862177
2-[4-(aminomethyl)cyclohexyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 104968929

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-6-methylpiperidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[2-(aminomethyl)-6-methylpiperidin-1-yl]but-2-yn-1-one (CID 107990412) is 1-[2-(aminomethyl)-6-methylpiperidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)-6-methylpiperidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[2-(aminomethyl)-6-methylpiperidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1C(C)CCCC1CN.
What is the InChIKey of 1-[2-(aminomethyl)-6-methylpiperidin-1-yl]but-2-yn-1-one?
The InChIKey is HZNTZUIUUWKSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-3-5-11(14)13-9(2)6-4-7-10(13)8-12/h9-10H,4,6-8,12H2,1-2H3.
What are the key properties of 1-[2-(aminomethyl)-6-methylpiperidin-1-yl]but-2-yn-1-one?
1-[2-(aminomethyl)-6-methylpiperidin-1-yl]but-2-yn-1-one has a molecular weight of 194.28 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-6-methylpiperidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 107990412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).