4-amino-3,3-dimethyl-1-[(2S)-2-methylpiperidin-1-yl]butan-1-one

C12H24N2O — CID 145040283

IUPAC4-amino-3,3-dimethyl-1-[(2S)-2-methylpiperidin-1-yl]butan-1-one
SMILESC[C@H]1CCCCN1C(=O)CC(C)(C)CN
InChIInChI=1S/C12H24N2O/c1-10-6-4-5-7-14(10)11(15)8-12(2,3)9-13/h10H,4-9,13H2,1-3H3/t10-/m0/s1
InChIKeyBWXSSIURVDONFJ-JTQLQIEISA-N
MW212.34 g/mol
LogP1.76
Rot. Bonds3

About 4-amino-3,3-dimethyl-1-[(2S)-2-methylpiperidin-1-yl]butan-1-one

4-amino-3,3-dimethyl-1-[(2S)-2-methylpiperidin-1-yl]butan-1-one (PubChem CID 145040283) has the molecular formula C12H24N2O and a molecular weight of 212.34 g/mol. Its IUPAC name is 4-amino-3,3-dimethyl-1-[(2S)-2-methylpiperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-amino-3,3-dimethyl-1-[(2S)-2-methylpiperidin-1-yl]butan-1-one
PubChem CID145040283
Molecular FormulaC12H24N2O
Molecular Weight212.34 g/mol
Exact Mass212.19
IUPAC Name4-amino-3,3-dimethyl-1-[(2S)-2-methylpiperidin-1-yl]butan-1-one
SMILESC[C@H]1CCCCN1C(=O)CC(C)(C)CN
InChIInChI=1S/C12H24N2O/c1-10-6-4-5-7-14(10)11(15)8-12(2,3)9-13/h10H,4-9,13H2,1-3H3/t10-/m0/s1
InChIKeyBWXSSIURVDONFJ-JTQLQIEISA-N
XLogP1.76
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-1-(2-methylpiperidin-1-yl)ethanone
CID 24708863
methyl 3,3-dimethyl-5-(2-methylazepan-1-yl)-5-oxopentanoate
CID 75483232
2-[(3-amino-2,2-dimethylpropyl)-propylamino]-1-(2-methylpiperidin-1-yl)ethanone
CID 79662090
3-amino-1-(2-methylpiperidin-1-yl)propan-1-one
CID 16796103
2-(tert-butylamino)-1-(2-methylpiperidin-1-yl)ethanone
CID 78987116
1-(2-methylpiperidin-1-yl)-2-sulfanylethanone
CID 60650037
1,5-bis[(2R)-2-methylpiperidin-1-yl]pentane-1,5-dione
CID 40599340
1-[(2S)-2-methylazepan-1-yl]-6-[(2R)-2-methylazepan-1-yl]hexane-1,6-dione
CID 97317052
2-chloro-1-(2-methylazepan-1-yl)ethanone
CID 21490096
2-(aminomethyl)-2-ethyl-1-(2-methylpiperidin-1-yl)butan-1-one;hydrochloride
CID 120607933
2-(methylamino)-1-(2-methylpiperidin-1-yl)ethanone
CID 24702742
2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 79410340

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,3-dimethyl-1-[(2S)-2-methylpiperidin-1-yl]butan-1-one?
The IUPAC name of 4-amino-3,3-dimethyl-1-[(2S)-2-methylpiperidin-1-yl]butan-1-one (CID 145040283) is 4-amino-3,3-dimethyl-1-[(2S)-2-methylpiperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-amino-3,3-dimethyl-1-[(2S)-2-methylpiperidin-1-yl]butan-1-one?
The canonical SMILES for 4-amino-3,3-dimethyl-1-[(2S)-2-methylpiperidin-1-yl]butan-1-one is C[C@H]1CCCCN1C(=O)CC(C)(C)CN.
What is the InChIKey of 4-amino-3,3-dimethyl-1-[(2S)-2-methylpiperidin-1-yl]butan-1-one?
The InChIKey is BWXSSIURVDONFJ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H24N2O/c1-10-6-4-5-7-14(10)11(15)8-12(2,3)9-13/h10H,4-9,13H2,1-3H3/t10-/m0/s1.
What are the key properties of 4-amino-3,3-dimethyl-1-[(2S)-2-methylpiperidin-1-yl]butan-1-one?
4-amino-3,3-dimethyl-1-[(2S)-2-methylpiperidin-1-yl]butan-1-one has a molecular weight of 212.34 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,3-dimethyl-1-[(2S)-2-methylpiperidin-1-yl]butan-1-one is sourced from PubChem (CID 145040283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).