2,2-dimethyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one

C13H26N2O — CID 62679191

IUPAC2,2-dimethyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one
SMILESCCC(C)(C)C(=O)N1CCCC(CNC)C1
InChIInChI=1S/C13H26N2O/c1-5-13(2,3)12(16)15-8-6-7-11(10-15)9-14-4/h11,14H,5-10H2,1-4H3
InChIKeyAKYIRNWCDLDECS-UHFFFAOYSA-N
MW226.36 g/mol
LogP1.88
Rot. Bonds4

About 2,2-dimethyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one

2,2-dimethyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one (PubChem CID 62679191) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 2,2-dimethyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one
PubChem CID62679191
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name2,2-dimethyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one
SMILESCCC(C)(C)C(=O)N1CCCC(CNC)C1
InChIInChI=1S/C13H26N2O/c1-5-13(2,3)12(16)15-8-6-7-11(10-15)9-14-4/h11,14H,5-10H2,1-4H3
InChIKeyAKYIRNWCDLDECS-UHFFFAOYSA-N
XLogP1.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3R)-3-aminopiperidin-1-yl]-2,2-dimethylbutan-1-one
CID 94547731
3-(methylaminomethyl)piperidine-1-carboxamide
CID 61204552
1-(3-hydroxypiperidin-1-yl)-2,2-dimethylbutan-1-one
CID 62677876
2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-2-(4-methylphenyl)propan-1-one;hydrochloride
CID 119395655
3,3,3-trifluoro-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 61206563
2-(4-chlorophenyl)-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119394762
cyclooctyl-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 65023448
2-cyclopropyl-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119398117
1-[3-(methylaminomethyl)piperidin-1-yl]-3-sulfanylpropan-1-one
CID 107024102
1-[3-(methylaminomethyl)piperidin-1-yl]-2-sulfanylpropan-1-one
CID 107024099
2-methyl-2-[3-(methylaminomethyl)piperidin-1-yl]butanoic acid
CID 114988645
1-(3-amino-2,2-dimethylpropanoyl)-3-[(sulfamoylamino)methyl]piperidine
CID 115426454

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 2,2-dimethyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one (CID 62679191) is 2,2-dimethyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one is CCC(C)(C)C(=O)N1CCCC(CNC)C1.
What is the InChIKey of 2,2-dimethyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one?
The InChIKey is AKYIRNWCDLDECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-5-13(2,3)12(16)15-8-6-7-11(10-15)9-14-4/h11,14H,5-10H2,1-4H3.
What are the key properties of 2,2-dimethyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one?
2,2-dimethyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one has a molecular weight of 226.36 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 62679191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).