2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-1-one

C11H20BrNO2 — CID 43133203

IUPAC2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)C(Br)C(=O)N1CCC(CO)CC1
InChIInChI=1S/C11H20BrNO2/c1-8(2)10(12)11(15)13-5-3-9(7-14)4-6-13/h8-10,14H,3-7H2,1-2H3
InChIKeyFFJULLBQXRTJMI-UHFFFAOYSA-N
MW278.19 g/mol
LogP1.64
Rot. Bonds3

About 2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-1-one

2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 43133203) has the molecular formula C11H20BrNO2 and a molecular weight of 278.19 g/mol. Its IUPAC name is 2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-1-one
PubChem CID43133203
Molecular FormulaC11H20BrNO2
Molecular Weight278.19 g/mol
Exact Mass277.07
IUPAC Name2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)C(Br)C(=O)N1CCC(CO)CC1
InChIInChI=1S/C11H20BrNO2/c1-8(2)10(12)11(15)13-5-3-9(7-14)4-6-13/h8-10,14H,3-7H2,1-2H3
InChIKeyFFJULLBQXRTJMI-UHFFFAOYSA-N
XLogP1.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-(Hydroxymethyl)piperidin-1-yl)propan-1-one
CID 28345355
1-(4-(Hydroxymethyl)piperidin-1-yl)butan-1-one
CID 28345356
1-(4-(Hydroxymethyl)piperidin-1-yl)-2-methylpropan-1-one
CID 28345357
1-(4-Hydroxymethylpiperidin-1-yl)-3-methyl butan-1-one
CID 28345359
1-(4-(Hydroxymethyl)piperidin-1-yl)-3,3-dimethylbutan-1-one
CID 58394519
4-Hydroxy-1-(4-methylpiperidin-1-yl)butan-1-one
CID 58959832
1-[4-(Hydroxymethyl)piperidin-1-yl]-2-methylbutan-1-one
CID 60956999
2-Bromo-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 63679456
5-Bromo-1-[4-(2-hydroxyethyl)piperidin-1-yl]pentan-1-one
CID 70082054
Ethane;1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 144220789
1-(2-Bromoacetyl)-1-ethylpiperidin-1-ium-4-carboxylic acid
CID 18918503
2-Bromo-1-(4-hydroxypiperidin-1-yl)-3-methylbutan-1-one
CID 20118587

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-1-one (CID 43133203) is 2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-1-one is CC(C)C(Br)C(=O)N1CCC(CO)CC1.
What is the InChIKey of 2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is FFJULLBQXRTJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO2/c1-8(2)10(12)11(15)13-5-3-9(7-14)4-6-13/h8-10,14H,3-7H2,1-2H3.
What are the key properties of 2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-1-one?
2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 278.19 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 43133203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).