1-[4-(1-bromoethyl)piperidin-1-yl]-2-methylpentan-1-one

C13H24BrNO — CID 106839235

IUPAC1-[4-(1-bromoethyl)piperidin-1-yl]-2-methylpentan-1-one
SMILESCCCC(C)C(=O)N1CCC(C(C)Br)CC1
InChIInChI=1S/C13H24BrNO/c1-4-5-10(2)13(16)15-8-6-12(7-9-15)11(3)14/h10-12H,4-9H2,1-3H3
InChIKeyLMENGDKUZMBUDU-UHFFFAOYSA-N
MW290.25 g/mol
LogP3.44
Rot. Bonds4

About 1-[4-(1-bromoethyl)piperidin-1-yl]-2-methylpentan-1-one

1-[4-(1-bromoethyl)piperidin-1-yl]-2-methylpentan-1-one (PubChem CID 106839235) has the molecular formula C13H24BrNO and a molecular weight of 290.25 g/mol. Its IUPAC name is 1-[4-(1-bromoethyl)piperidin-1-yl]-2-methylpentan-1-one.

Molecular Properties

Compound Name1-[4-(1-bromoethyl)piperidin-1-yl]-2-methylpentan-1-one
PubChem CID106839235
Molecular FormulaC13H24BrNO
Molecular Weight290.25 g/mol
Exact Mass289.10
IUPAC Name1-[4-(1-bromoethyl)piperidin-1-yl]-2-methylpentan-1-one
SMILESCCCC(C)C(=O)N1CCC(C(C)Br)CC1
InChIInChI=1S/C13H24BrNO/c1-4-5-10(2)13(16)15-8-6-12(7-9-15)11(3)14/h10-12H,4-9H2,1-3H3
InChIKeyLMENGDKUZMBUDU-UHFFFAOYSA-N
XLogP3.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 53.44
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-methylpentanoyl)piperidine-4-carboxylic acid
CID 43209769
1-[4-(1-bromoethyl)piperidin-1-yl]ethanone
CID 106839275
1-[4-(1-bromoethyl)piperidin-1-yl]-2-cyclopropylpropan-1-one
CID 106839353
1-[4-(cyclobutylamino)piperidin-1-yl]-2-methylpentan-1-one
CID 165457617
1-[4-(1-bromoethyl)piperidin-1-yl]propan-1-one
CID 106839427
4-(1-bromoethyl)piperidine-1-carboxylic acid
CID 22936412
(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-methylpentan-1-one
CID 26832725
1-[4-(aminomethyl)piperidin-1-yl]-2-methylheptan-1-one
CID 175666657
1-[1-(2-methylpentanoyl)piperidin-4-yl]pyrrolidine-2-carboxylic acid
CID 61020562
2-[4-(2-methylpentanoyl)piperazin-1-yl]acetic acid
CID 43521431
(3S)-1-[(2R)-2-methylpentanoyl]piperidine-3-carboxylic acid
CID 28734803
1-[4-(2-chloroethyl)piperazin-1-yl]-2-methylpentan-1-one
CID 63395391

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-bromoethyl)piperidin-1-yl]-2-methylpentan-1-one?
The IUPAC name of 1-[4-(1-bromoethyl)piperidin-1-yl]-2-methylpentan-1-one (CID 106839235) is 1-[4-(1-bromoethyl)piperidin-1-yl]-2-methylpentan-1-one.
What is the SMILES notation for 1-[4-(1-bromoethyl)piperidin-1-yl]-2-methylpentan-1-one?
The canonical SMILES for 1-[4-(1-bromoethyl)piperidin-1-yl]-2-methylpentan-1-one is CCCC(C)C(=O)N1CCC(C(C)Br)CC1.
What is the InChIKey of 1-[4-(1-bromoethyl)piperidin-1-yl]-2-methylpentan-1-one?
The InChIKey is LMENGDKUZMBUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrNO/c1-4-5-10(2)13(16)15-8-6-12(7-9-15)11(3)14/h10-12H,4-9H2,1-3H3.
What are the key properties of 1-[4-(1-bromoethyl)piperidin-1-yl]-2-methylpentan-1-one?
1-[4-(1-bromoethyl)piperidin-1-yl]-2-methylpentan-1-one has a molecular weight of 290.25 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-bromoethyl)piperidin-1-yl]-2-methylpentan-1-one is sourced from PubChem (CID 106839235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).