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

C12H22N2O — CID 107146692

IUPAC(2S)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)hexan-1-one
SMILESCCCC[C@H](N)C(=O)N1CC=C(C)CC1
InChIInChI=1S/C12H22N2O/c1-3-4-5-11(13)12(15)14-8-6-10(2)7-9-14/h6,11H,3-5,7-9,13H2,1-2H3/t11-/m0/s1
InChIKeyXTHLHOHKVFBPET-NSHDSACASA-N
MW210.32 g/mol
LogP1.68
Rot. Bonds4

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

(2S)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)hexan-1-one (PubChem CID 107146692) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is (2S)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)hexan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)hexan-1-one
PubChem CID107146692
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name(2S)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)hexan-1-one
SMILESCCCC[C@H](N)C(=O)N1CC=C(C)CC1
InChIInChI=1S/C12H22N2O/c1-3-4-5-11(13)12(15)14-8-6-10(2)7-9-14/h6,11H,3-5,7-9,13H2,1-2H3/t11-/m0/s1
InChIKeyXTHLHOHKVFBPET-NSHDSACASA-N
XLogP1.68
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfanylbutan-1-one
CID 104921225
(2R)-2-amino-4-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one
CID 104921234
2-amino-4-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one
CID 114409539
2-amino-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)hexan-1-one
CID 106313945
2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pent-4-en-1-one
CID 114409263
2-amino-1-(3,6-dihydro-2H-pyridin-1-yl)hexan-1-one
CID 115977074
2-amino-3-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 114409422
2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
CID 114489804
ethyl 3,3-dimethyl-2-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)butanoate
CID 114382905
2-bromo-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 114408480
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 104921230
(2S)-2-chloro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 93494250

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)hexan-1-one?
The IUPAC name of (2S)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)hexan-1-one (CID 107146692) is (2S)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)hexan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)hexan-1-one?
The canonical SMILES for (2S)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)hexan-1-one is CCCC[C@H](N)C(=O)N1CC=C(C)CC1.
What is the InChIKey of (2S)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)hexan-1-one?
The InChIKey is XTHLHOHKVFBPET-NSHDSACASA-N. The full InChI is InChI=1S/C12H22N2O/c1-3-4-5-11(13)12(15)14-8-6-10(2)7-9-14/h6,11H,3-5,7-9,13H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)hexan-1-one?
(2S)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)hexan-1-one has a molecular weight of 210.32 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)hexan-1-one is sourced from PubChem (CID 107146692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).