(2S)-2-amino-3,3-dimethyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one

C12H22N2O — CID 104921241

IUPAC(2S)-2-amino-3,3-dimethyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
SMILESCC1=CCN(C(=O)[C@@H](N)C(C)(C)C)CC1
InChIInChI=1S/C12H22N2O/c1-9-5-7-14(8-6-9)11(15)10(13)12(2,3)4/h5,10H,6-8,13H2,1-4H3/t10-/m1/s1
InChIKeyNDBCOQGFZGFREE-SNVBAGLBSA-N
MW210.32 g/mol
LogP1.54
Rot. Bonds1

About (2S)-2-amino-3,3-dimethyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one

(2S)-2-amino-3,3-dimethyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one (PubChem CID 104921241) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
PubChem CID104921241
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name(2S)-2-amino-3,3-dimethyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
SMILESCC1=CCN(C(=O)[C@@H](N)C(C)(C)C)CC1
InChIInChI=1S/C12H22N2O/c1-9-5-7-14(8-6-9)11(15)10(13)12(2,3)4/h5,10H,6-8,13H2,1-4H3/t10-/m1/s1
InChIKeyNDBCOQGFZGFREE-SNVBAGLBSA-N
XLogP1.54
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2-amino-3,3-dimethyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one with MolForge

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Related Compounds

(2R)-2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 104930303
(2R)-2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 104930312
(2S)-2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 104930321
(2S)-2-amino-3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 113591617
(2R)-2-amino-3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 113591631
(2S)-2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 113591639
2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 114489783
2-amino-3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 114489876
2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 114489911
(2S)-2-amino-1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 127007470
(2R)-2-amino-1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 127007471
2-amino-1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 131025903

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one (CID 104921241) is (2S)-2-amino-3,3-dimethyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one is CC1=CCN(C(=O)[C@@H](N)C(C)(C)C)CC1.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
The InChIKey is NDBCOQGFZGFREE-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H22N2O/c1-9-5-7-14(8-6-9)11(15)10(13)12(2,3)4/h5,10H,6-8,13H2,1-4H3/t10-/m1/s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
(2S)-2-amino-3,3-dimethyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one has a molecular weight of 210.32 g/mol, XLogP of 1.54, 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-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one is sourced from PubChem (CID 104921241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).