5-bromo-1-(3,5-dimethylpiperidin-1-yl)pentan-1-one

C12H22BrNO — CID 107907086

IUPAC5-bromo-1-(3,5-dimethylpiperidin-1-yl)pentan-1-one
SMILESCC1CC(C)CN(C(=O)CCCCBr)C1
InChIInChI=1S/C12H22BrNO/c1-10-7-11(2)9-14(8-10)12(15)5-3-4-6-13/h10-11H,3-9H2,1-2H3
InChIKeyCYBUPEXAPJNAGF-UHFFFAOYSA-N
MW276.22 g/mol
LogP3.06
Rot. Bonds4

About 5-bromo-1-(3,5-dimethylpiperidin-1-yl)pentan-1-one

5-bromo-1-(3,5-dimethylpiperidin-1-yl)pentan-1-one (PubChem CID 107907086) has the molecular formula C12H22BrNO and a molecular weight of 276.22 g/mol. Its IUPAC name is 5-bromo-1-(3,5-dimethylpiperidin-1-yl)pentan-1-one.

Molecular Properties

Compound Name5-bromo-1-(3,5-dimethylpiperidin-1-yl)pentan-1-one
PubChem CID107907086
Molecular FormulaC12H22BrNO
Molecular Weight276.22 g/mol
Exact Mass275.09
IUPAC Name5-bromo-1-(3,5-dimethylpiperidin-1-yl)pentan-1-one
SMILESCC1CC(C)CN(C(=O)CCCCBr)C1
InChIInChI=1S/C12H22BrNO/c1-10-7-11(2)9-14(8-10)12(15)5-3-4-6-13/h10-11H,3-9H2,1-2H3
InChIKeyCYBUPEXAPJNAGF-UHFFFAOYSA-N
XLogP3.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(3,5-dimethylpiperidin-1-yl)pentan-1-one?
The IUPAC name of 5-bromo-1-(3,5-dimethylpiperidin-1-yl)pentan-1-one (CID 107907086) is 5-bromo-1-(3,5-dimethylpiperidin-1-yl)pentan-1-one.
What is the SMILES notation for 5-bromo-1-(3,5-dimethylpiperidin-1-yl)pentan-1-one?
The canonical SMILES for 5-bromo-1-(3,5-dimethylpiperidin-1-yl)pentan-1-one is CC1CC(C)CN(C(=O)CCCCBr)C1.
What is the InChIKey of 5-bromo-1-(3,5-dimethylpiperidin-1-yl)pentan-1-one?
The InChIKey is CYBUPEXAPJNAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO/c1-10-7-11(2)9-14(8-10)12(15)5-3-4-6-13/h10-11H,3-9H2,1-2H3.
What are the key properties of 5-bromo-1-(3,5-dimethylpiperidin-1-yl)pentan-1-one?
5-bromo-1-(3,5-dimethylpiperidin-1-yl)pentan-1-one has a molecular weight of 276.22 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(3,5-dimethylpiperidin-1-yl)pentan-1-one is sourced from PubChem (CID 107907086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).