(2S)-2-amino-1-[3-(dimethylamino)piperidin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride

C13H29Cl2N3O — CID 119874499

IUPAC(2S)-2-amino-1-[3-(dimethylamino)piperidin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
SMILESCN(C)C1CCCN(C(=O)[C@@H](N)C(C)(C)C)C1.Cl.Cl
InChIInChI=1S/C13H27N3O.2ClH/c1-13(2,3)11(14)12(17)16-8-6-7-10(9-16)15(4)5;;/h10-11H,6-9,14H2,1-5H3;2*1H/t10?,11-;;/m1../s1
InChIKeyFBTGUKGRAIFPAT-YIYGWLNYSA-N
MW314.30 g/mol
LogP1.76
Rot. Bonds2

About (2S)-2-amino-1-[3-(dimethylamino)piperidin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride

(2S)-2-amino-1-[3-(dimethylamino)piperidin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride (PubChem CID 119874499) has the molecular formula C13H29Cl2N3O and a molecular weight of 314.30 g/mol. Its IUPAC name is (2S)-2-amino-1-[3-(dimethylamino)piperidin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[3-(dimethylamino)piperidin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
PubChem CID119874499
Molecular FormulaC13H29Cl2N3O
Molecular Weight314.30 g/mol
Exact Mass313.17
IUPAC Name(2S)-2-amino-1-[3-(dimethylamino)piperidin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
SMILESCN(C)C1CCCN(C(=O)[C@@H](N)C(C)(C)C)C1.Cl.Cl
InChIInChI=1S/C13H27N3O.2ClH/c1-13(2,3)11(14)12(17)16-8-6-7-10(9-16)15(4)5;;/h10-11H,6-9,14H2,1-5H3;2*1H/t10?,11-;;/m1../s1
InChIKeyFBTGUKGRAIFPAT-YIYGWLNYSA-N
XLogP1.76
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-[3-(dimethylamino)piperidin-1-yl]-2-methoxypropan-1-one
CID 106113073
1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidine-3-carboxylic acid
CID 61157543
2-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-3-yl]-2-methylpropanoic acid
CID 83197207
2-amino-1-[(3R)-3-aminopyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 130620193
(2S)-2-amino-1-[3-(methoxymethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 103810680
2-amino-3,3-dimethyl-1-(4-methylazepan-1-yl)butan-1-one
CID 77002418
2-amino-1-[3-(dimethylamino)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 106151707
(2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 103532865
(2S)-2-amino-3,3-dimethyl-1-(2-methyl-1,4-oxazepan-4-yl)butan-1-one;hydrochloride
CID 119771958
3-[1-(2-amino-3,3-dimethylbutanoyl)piperidin-3-yl]butanoic acid
CID 115867296
(2S)-2-amino-1-[(3R)-3-[methyl(propan-2-yl)amino]piperidin-1-yl]propan-1-one
CID 66568007
3-amino-1-[3-(dimethylamino)piperidin-1-yl]-2-phenylpropan-1-one;dihydrochloride
CID 119874478

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[3-(dimethylamino)piperidin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-1-[3-(dimethylamino)piperidin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride (CID 119874499) is (2S)-2-amino-1-[3-(dimethylamino)piperidin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[3-(dimethylamino)piperidin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-1-[3-(dimethylamino)piperidin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride is CN(C)C1CCCN(C(=O)[C@@H](N)C(C)(C)C)C1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-1-[3-(dimethylamino)piperidin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride?
The InChIKey is FBTGUKGRAIFPAT-YIYGWLNYSA-N. The full InChI is InChI=1S/C13H27N3O.2ClH/c1-13(2,3)11(14)12(17)16-8-6-7-10(9-16)15(4)5;;/h10-11H,6-9,14H2,1-5H3;2*1H/t10?,11-;;/m1../s1.
What are the key properties of (2S)-2-amino-1-[3-(dimethylamino)piperidin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride?
(2S)-2-amino-1-[3-(dimethylamino)piperidin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride has a molecular weight of 314.30 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[3-(dimethylamino)piperidin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride is sourced from PubChem (CID 119874499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).