1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-3-methylbut-2-en-1-one

C12H22N2O2 — CID 112622168

IUPAC1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-3-methylbut-2-en-1-one
SMILESCOC1CCN(C(=O)C=C(C)C)C(CN)C1
InChIInChI=1S/C12H22N2O2/c1-9(2)6-12(15)14-5-4-11(16-3)7-10(14)8-13/h6,10-11H,4-5,7-8,13H2,1-3H3
InChIKeyOBGRYTKBOYEFDU-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.92
Rot. Bonds3

About 1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-3-methylbut-2-en-1-one

1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-3-methylbut-2-en-1-one (PubChem CID 112622168) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-3-methylbut-2-en-1-one
PubChem CID112622168
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-3-methylbut-2-en-1-one
SMILESCOC1CCN(C(=O)C=C(C)C)C(CN)C1
InChIInChI=1S/C12H22N2O2/c1-9(2)6-12(15)14-5-4-11(16-3)7-10(14)8-13/h6,10-11H,4-5,7-8,13H2,1-3H3
InChIKeyOBGRYTKBOYEFDU-UHFFFAOYSA-N
XLogP0.92
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]ethanone
CID 112622267
2-(aminomethyl)-4-methoxy-N-methylpiperidine-1-carboxamide
CID 112622411
1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2,2-dimethylpropan-1-one
CID 112622266
1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]but-3-en-1-one
CID 112622247
[2-(aminomethyl)-4-methoxypiperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 112622300
[2-(aminomethyl)-4-methoxypiperidin-1-yl]-(1-methylpyrrolidin-3-yl)methanone
CID 112622258
[2-(aminomethyl)-4-methoxypiperidin-1-yl]-(3,5-dihydroxyphenyl)methanone
CID 107705229
[2-(aminomethyl)-4-methoxypiperidin-1-yl]-(3-methylpiperidin-1-yl)methanone
CID 112622398
1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2-(2-hydroxyphenyl)ethanone
CID 115963360
[2-(aminomethyl)-4-methoxypiperidin-1-yl]-(2,4,6-trimethylphenyl)methanone
CID 115963404
[2-(aminomethyl)-4-methoxypiperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 112622301
[2-(aminomethyl)-4-methoxypiperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 112622381

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-3-methylbut-2-en-1-one?
The IUPAC name of 1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-3-methylbut-2-en-1-one (CID 112622168) is 1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-3-methylbut-2-en-1-one?
The canonical SMILES for 1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-3-methylbut-2-en-1-one is COC1CCN(C(=O)C=C(C)C)C(CN)C1.
What is the InChIKey of 1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-3-methylbut-2-en-1-one?
The InChIKey is OBGRYTKBOYEFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-9(2)6-12(15)14-5-4-11(16-3)7-10(14)8-13/h6,10-11H,4-5,7-8,13H2,1-3H3.
What are the key properties of 1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-3-methylbut-2-en-1-one?
1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-3-methylbut-2-en-1-one has a molecular weight of 226.32 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 112622168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).