(2S)-2-amino-3,3-dimethyl-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride

C12H25ClN2O — CID 119675086

IUPAC(2S)-2-amino-3,3-dimethyl-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride
SMILESCC1CCN(C(=O)[C@@H](N)C(C)(C)C)CC1.Cl
InChIInChI=1S/C12H24N2O.ClH/c1-9-5-7-14(8-6-9)11(15)10(13)12(2,3)4;/h9-10H,5-8,13H2,1-4H3;1H/t10-;/m1./s1
InChIKeyGLAKJNBPBIWZSA-HNCPQSOCSA-N
MW248.80 g/mol
LogP2.04
Rot. Bonds1

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

(2S)-2-amino-3,3-dimethyl-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride (PubChem CID 119675086) has the molecular formula C12H25ClN2O and a molecular weight of 248.80 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride
PubChem CID119675086
Molecular FormulaC12H25ClN2O
Molecular Weight248.80 g/mol
Exact Mass248.17
IUPAC Name(2S)-2-amino-3,3-dimethyl-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride
SMILESCC1CCN(C(=O)[C@@H](N)C(C)(C)C)CC1.Cl
InChIInChI=1S/C12H24N2O.ClH/c1-9-5-7-14(8-6-9)11(15)10(13)12(2,3)4;/h9-10H,5-8,13H2,1-4H3;1H/t10-;/m1./s1
InChIKeyGLAKJNBPBIWZSA-HNCPQSOCSA-N
XLogP2.04
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.80
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-3,3-dimethyl-1-(4-methylazepan-1-yl)butan-1-one
CID 77002418
2-amino-1-[(3R)-3-aminopyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 130620193
2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one
CID 77073242
2-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]acetamide;hydrochloride
CID 119727585
(2S)-2-amino-1-[4-(methoxymethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 119776125
2-amino-1-(4-methylpiperidin-1-yl)propan-1-one
CID 18715079
(2R)-2-amino-3,3-dimethyl-1-(4-piperidin-1-ylpiperidin-1-yl)butan-1-one
CID 103929400
(2S)-2-amino-1-[4-(diethylaminomethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
CID 119851985
(2S)-2-amino-3,3-dimethyl-1-[4-(N-methylanilino)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119900202
N-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]methanesulfonamide
CID 61164096
2-amino-1-(4-ethylazepan-1-yl)-3,3-dimethylbutan-1-one
CID 77024566
(2S)-2-amino-1-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
CID 119836715

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride (CID 119675086) is (2S)-2-amino-3,3-dimethyl-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride is CC1CCN(C(=O)[C@@H](N)C(C)(C)C)CC1.Cl.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride?
The InChIKey is GLAKJNBPBIWZSA-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H24N2O.ClH/c1-9-5-7-14(8-6-9)11(15)10(13)12(2,3)4;/h9-10H,5-8,13H2,1-4H3;1H/t10-;/m1./s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride?
(2S)-2-amino-3,3-dimethyl-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride has a molecular weight of 248.80 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride is sourced from PubChem (CID 119675086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).