1-[3-(bromomethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one

C12H22BrNO — CID 80660591

IUPAC1-[3-(bromomethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCCC(CBr)C1
InChIInChI=1S/C12H22BrNO/c1-12(2,3)7-11(15)14-6-4-5-10(8-13)9-14/h10H,4-9H2,1-3H3
InChIKeyQBQDOAZGVYDAFA-UHFFFAOYSA-N
MW276.22 g/mol
LogP3.06
Rot. Bonds2

About 1-[3-(bromomethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one

1-[3-(bromomethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 80660591) has the molecular formula C12H22BrNO and a molecular weight of 276.22 g/mol. Its IUPAC name is 1-[3-(bromomethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[3-(bromomethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID80660591
Molecular FormulaC12H22BrNO
Molecular Weight276.22 g/mol
Exact Mass275.09
IUPAC Name1-[3-(bromomethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCCC(CBr)C1
InChIInChI=1S/C12H22BrNO/c1-12(2,3)7-11(15)14-6-4-5-10(8-13)9-14/h10H,4-9H2,1-3H3
InChIKeyQBQDOAZGVYDAFA-UHFFFAOYSA-N
XLogP3.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 53.06
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-[3-(2-aminoethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 63766130
1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 114801720
3-(bromomethyl)piperidine-1-carboxylic acid
CID 57165302
3-amino-1-[3-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-1-one
CID 64683995
1-(3-aminopiperidin-1-yl)-4,4-dimethylpentan-1-one
CID 115277222
N-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanamide
CID 110903001
1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 62918429
1-[3-(bromomethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 80660782
1-[3-(2,2-dimethylpropyl)piperidin-1-yl]ethanone
CID 59751401
ethane;1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one;N-methylmethanamine
CID 153375524
3,3,3-trifluoro-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43422447
1-(3,3-dimethylbutanoyl)-4-ethylazepane-3-carbaldehyde
CID 123619609

Frequently Asked Questions

What is the IUPAC name of 1-[3-(bromomethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[3-(bromomethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one (CID 80660591) is 1-[3-(bromomethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[3-(bromomethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[3-(bromomethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CCCC(CBr)C1.
What is the InChIKey of 1-[3-(bromomethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is QBQDOAZGVYDAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO/c1-12(2,3)7-11(15)14-6-4-5-10(8-13)9-14/h10H,4-9H2,1-3H3.
What are the key properties of 1-[3-(bromomethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one?
1-[3-(bromomethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 276.22 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(bromomethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 80660591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).