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

C11H20N2O2 — CID 112622247

IUPAC1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]but-3-en-1-one
SMILESC=CCC(=O)N1CCC(OC)CC1CN
InChIInChI=1S/C11H20N2O2/c1-3-4-11(14)13-6-5-10(15-2)7-9(13)8-12/h3,9-10H,1,4-8,12H2,2H3
InChIKeyTYZOZWAFUSCRTJ-UHFFFAOYSA-N
MW212.29 g/mol
LogP0.53
Rot. Bonds4

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

1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]but-3-en-1-one (PubChem CID 112622247) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]but-3-en-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]but-3-en-1-one
PubChem CID112622247
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]but-3-en-1-one
SMILESC=CCC(=O)N1CCC(OC)CC1CN
InChIInChI=1S/C11H20N2O2/c1-3-4-11(14)13-6-5-10(15-2)7-9(13)8-12/h3,9-10H,1,4-8,12H2,2H3
InChIKeyTYZOZWAFUSCRTJ-UHFFFAOYSA-N
XLogP0.53
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]ethanone
CID 112622267
[2-(aminomethyl)-4-methoxypiperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 112622300
1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-3-methylbut-2-en-1-one
CID 112622168
1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2,2-dimethylpropan-1-one
CID 112622266
2-(aminomethyl)-4-methoxy-N-methylpiperidine-1-carboxamide
CID 112622411
1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2-(2-hydroxyphenyl)ethanone
CID 115963360
[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
[2-(aminomethyl)-4-methoxypiperidin-1-yl]-(1-methylpyrrolidin-3-yl)methanone
CID 112622258
1-[(2S,4R)-2-(aminomethyl)-4-methoxypiperidin-1-yl]-2-thiophen-2-ylethanone
CID 99714963
1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-3-phenoxypropan-1-one
CID 115963342
[2-(aminomethyl)-4-methoxypiperidin-1-yl]-(2,4,6-trimethylphenyl)methanone
CID 115963404

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]but-3-en-1-one?
The IUPAC name of 1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]but-3-en-1-one (CID 112622247) is 1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]but-3-en-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]but-3-en-1-one?
The canonical SMILES for 1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]but-3-en-1-one is C=CCC(=O)N1CCC(OC)CC1CN.
What is the InChIKey of 1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]but-3-en-1-one?
The InChIKey is TYZOZWAFUSCRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-3-4-11(14)13-6-5-10(15-2)7-9(13)8-12/h3,9-10H,1,4-8,12H2,2H3.
What are the key properties of 1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]but-3-en-1-one?
1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]but-3-en-1-one has a molecular weight of 212.29 g/mol, XLogP of 0.53, 4 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]but-3-en-1-one is sourced from PubChem (CID 112622247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).