2-(aminomethyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)-4,4-dimethylpentan-1-one

C14H28N2O2 — CID 107472778

IUPAC2-(aminomethyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CC(CN)C(=O)N1CCCC(C)(O)C1
InChIInChI=1S/C14H28N2O2/c1-13(2,3)8-11(9-15)12(17)16-7-5-6-14(4,18)10-16/h11,18H,5-10,15H2,1-4H3
InChIKeyZPLFMRJYVKPZDD-UHFFFAOYSA-N
MW256.39 g/mol
LogP1.37
Rot. Bonds3

About 2-(aminomethyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)-4,4-dimethylpentan-1-one

2-(aminomethyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)-4,4-dimethylpentan-1-one (PubChem CID 107472778) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 2-(aminomethyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)-4,4-dimethylpentan-1-one
PubChem CID107472778
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Name2-(aminomethyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CC(CN)C(=O)N1CCCC(C)(O)C1
InChIInChI=1S/C14H28N2O2/c1-13(2,3)8-11(9-15)12(17)16-7-5-6-14(4,18)10-16/h11,18H,5-10,15H2,1-4H3
InChIKeyZPLFMRJYVKPZDD-UHFFFAOYSA-N
XLogP1.37
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-4,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one
CID 107470882
(2S)-2-amino-1-(3-hydroxy-3-methylpiperidin-1-yl)butan-1-one
CID 104876680
1-(3-hydroxy-3-methylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 115874379
1-[2-(aminomethyl)-4,4-dimethylpentanoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 107472114
2-(aminomethyl)-1-[(3S)-3-hydroxypiperidin-1-yl]-4,4-dimethylpentan-1-one
CID 107472973
1-[2-(aminomethyl)butanoyl]-3-methylpiperidine-3-carboxylic acid
CID 65228066
2-(aminomethyl)-1-(3-methoxy-3-methylpiperidin-1-yl)butan-1-one
CID 107391572
N-tert-butyl-3-hydroxy-3-methylpiperidine-1-carboxamide
CID 115872033
(2R)-2-amino-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one
CID 103356010
[1-(3-hydroxy-3-methylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]urea
CID 115875377
2-(aminomethyl)-4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one
CID 107471862
4-[2-(aminomethyl)-4,4-dimethylpentanoyl]-N-ethylpiperazine-1-carboxamide
CID 107471510

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)-4,4-dimethylpentan-1-one?
The IUPAC name of 2-(aminomethyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)-4,4-dimethylpentan-1-one (CID 107472778) is 2-(aminomethyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)-4,4-dimethylpentan-1-one.
What is the SMILES notation for 2-(aminomethyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)-4,4-dimethylpentan-1-one?
The canonical SMILES for 2-(aminomethyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)-4,4-dimethylpentan-1-one is CC(C)(C)CC(CN)C(=O)N1CCCC(C)(O)C1.
What is the InChIKey of 2-(aminomethyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)-4,4-dimethylpentan-1-one?
The InChIKey is ZPLFMRJYVKPZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-13(2,3)8-11(9-15)12(17)16-7-5-6-14(4,18)10-16/h11,18H,5-10,15H2,1-4H3.
What are the key properties of 2-(aminomethyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)-4,4-dimethylpentan-1-one?
2-(aminomethyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)-4,4-dimethylpentan-1-one has a molecular weight of 256.39 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)-4,4-dimethylpentan-1-one is sourced from PubChem (CID 107472778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).