2-bromo-1-(2,3-dimethylpiperidin-1-yl)butan-1-one

C11H20BrNO — CID 62856002

IUPAC2-bromo-1-(2,3-dimethylpiperidin-1-yl)butan-1-one
SMILESCCC(Br)C(=O)N1CCCC(C)C1C
InChIInChI=1S/C11H20BrNO/c1-4-10(12)11(14)13-7-5-6-8(2)9(13)3/h8-10H,4-7H2,1-3H3
InChIKeyAUCXKJDTUDYCDV-UHFFFAOYSA-N
MW262.19 g/mol
LogP2.81
Rot. Bonds2

About 2-bromo-1-(2,3-dimethylpiperidin-1-yl)butan-1-one

2-bromo-1-(2,3-dimethylpiperidin-1-yl)butan-1-one (PubChem CID 62856002) has the molecular formula C11H20BrNO and a molecular weight of 262.19 g/mol. Its IUPAC name is 2-bromo-1-(2,3-dimethylpiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-bromo-1-(2,3-dimethylpiperidin-1-yl)butan-1-one
PubChem CID62856002
Molecular FormulaC11H20BrNO
Molecular Weight262.19 g/mol
Exact Mass261.07
IUPAC Name2-bromo-1-(2,3-dimethylpiperidin-1-yl)butan-1-one
SMILESCCC(Br)C(=O)N1CCCC(C)C1C
InChIInChI=1S/C11H20BrNO/c1-4-10(12)11(14)13-7-5-6-8(2)9(13)3/h8-10H,4-7H2,1-3H3
InChIKeyAUCXKJDTUDYCDV-UHFFFAOYSA-N
XLogP2.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-bromobutan-1-one
CID 65319513
2-amino-1-(2,3-dimethylpiperidin-1-yl)propan-1-one
CID 62123034
3-amino-1-(2,3-dimethylpiperidin-1-yl)-2-methylpropan-1-one
CID 55211075
1-(2,3-dimethylpiperidin-1-yl)propan-1-one
CID 64591825
methyl 1-(2-bromobutanoyl)pyrrolidine-2-carboxylate
CID 62855013
(2S)-2-amino-1-(2,3-dimethylpiperidin-1-yl)hexan-1-one
CID 103831675
1-(2,3-dimethylpiperidin-1-yl)-2-(methylamino)propan-1-one
CID 62637898
1-(2,3-dimethylpiperidin-1-yl)-2-methoxypropan-1-one
CID 115647053
1-(2-bromobutanoyl)piperidine-2-carboxamide
CID 62854478
(2R)-2-amino-1-(2,3-dimethylpiperidin-1-yl)-4-methylpentan-1-one
CID 104903392
ethyl 2-(2,3-dimethylpiperidine-1-carbonyl)-3,3-dimethylbutanoate
CID 116537998
2,3-dimethylpiperidine-1-carbonyl chloride
CID 79886901

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2,3-dimethylpiperidin-1-yl)butan-1-one?
The IUPAC name of 2-bromo-1-(2,3-dimethylpiperidin-1-yl)butan-1-one (CID 62856002) is 2-bromo-1-(2,3-dimethylpiperidin-1-yl)butan-1-one.
What is the SMILES notation for 2-bromo-1-(2,3-dimethylpiperidin-1-yl)butan-1-one?
The canonical SMILES for 2-bromo-1-(2,3-dimethylpiperidin-1-yl)butan-1-one is CCC(Br)C(=O)N1CCCC(C)C1C.
What is the InChIKey of 2-bromo-1-(2,3-dimethylpiperidin-1-yl)butan-1-one?
The InChIKey is AUCXKJDTUDYCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO/c1-4-10(12)11(14)13-7-5-6-8(2)9(13)3/h8-10H,4-7H2,1-3H3.
What are the key properties of 2-bromo-1-(2,3-dimethylpiperidin-1-yl)butan-1-one?
2-bromo-1-(2,3-dimethylpiperidin-1-yl)butan-1-one has a molecular weight of 262.19 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2,3-dimethylpiperidin-1-yl)butan-1-one is sourced from PubChem (CID 62856002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).