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

C13H22BrNO — CID 106839353

IUPAC1-[4-(1-bromoethyl)piperidin-1-yl]-2-cyclopropylpropan-1-one
SMILESCC(Br)C1CCN(C(=O)C(C)C2CC2)CC1
InChIInChI=1S/C13H22BrNO/c1-9(11-3-4-11)13(16)15-7-5-12(6-8-15)10(2)14/h9-12H,3-8H2,1-2H3
InChIKeyFPQHLJFYVMQEEU-UHFFFAOYSA-N
MW288.23 g/mol
LogP3.05
Rot. Bonds3

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

1-[4-(1-bromoethyl)piperidin-1-yl]-2-cyclopropylpropan-1-one (PubChem CID 106839353) has the molecular formula C13H22BrNO and a molecular weight of 288.23 g/mol. Its IUPAC name is 1-[4-(1-bromoethyl)piperidin-1-yl]-2-cyclopropylpropan-1-one.

Molecular Properties

Compound Name1-[4-(1-bromoethyl)piperidin-1-yl]-2-cyclopropylpropan-1-one
PubChem CID106839353
Molecular FormulaC13H22BrNO
Molecular Weight288.23 g/mol
Exact Mass287.09
IUPAC Name1-[4-(1-bromoethyl)piperidin-1-yl]-2-cyclopropylpropan-1-one
SMILESCC(Br)C1CCN(C(=O)C(C)C2CC2)CC1
InChIInChI=1S/C13H22BrNO/c1-9(11-3-4-11)13(16)15-7-5-12(6-8-15)10(2)14/h9-12H,3-8H2,1-2H3
InChIKeyFPQHLJFYVMQEEU-UHFFFAOYSA-N
XLogP3.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 53.05
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-[4-(1-bromoethyl)piperidin-1-yl]ethanone
CID 106839275
4-(1-bromoethyl)piperidine-1-carboxylic acid
CID 22936412
1-[4-(1-bromoethyl)piperidin-1-yl]-2-methylpentan-1-one
CID 106839235
1-(4-bromoazepan-1-yl)-2-cyclopropylpropan-1-one
CID 131067617
1-[4-(1-bromoethyl)piperidin-1-yl]propan-1-one
CID 106839427
1-[(3R)-3-aminopyrrolidin-1-yl]-2-cyclopropylpropan-1-one
CID 81469316
2-[4-(2-cyclopropylpropanoyl)piperazin-1-yl]propanoic acid
CID 83147517
4-(2-cyclopropylpropanoyl)piperazine-1-sulfonamide
CID 79506671
2-[4-(2-cyclopropylpropanoyl)piperazin-1-yl]propanenitrile
CID 83155007
1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 12791779
2-[4-(2-cyclopropylpropanoyl)piperazin-1-yl]propanethioamide
CID 83154213
1-[4-(1-bromoethyl)piperidin-1-yl]-2-cycloheptylethanone
CID 106839467

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-bromoethyl)piperidin-1-yl]-2-cyclopropylpropan-1-one?
The IUPAC name of 1-[4-(1-bromoethyl)piperidin-1-yl]-2-cyclopropylpropan-1-one (CID 106839353) is 1-[4-(1-bromoethyl)piperidin-1-yl]-2-cyclopropylpropan-1-one.
What is the SMILES notation for 1-[4-(1-bromoethyl)piperidin-1-yl]-2-cyclopropylpropan-1-one?
The canonical SMILES for 1-[4-(1-bromoethyl)piperidin-1-yl]-2-cyclopropylpropan-1-one is CC(Br)C1CCN(C(=O)C(C)C2CC2)CC1.
What is the InChIKey of 1-[4-(1-bromoethyl)piperidin-1-yl]-2-cyclopropylpropan-1-one?
The InChIKey is FPQHLJFYVMQEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNO/c1-9(11-3-4-11)13(16)15-7-5-12(6-8-15)10(2)14/h9-12H,3-8H2,1-2H3.
What are the key properties of 1-[4-(1-bromoethyl)piperidin-1-yl]-2-cyclopropylpropan-1-one?
1-[4-(1-bromoethyl)piperidin-1-yl]-2-cyclopropylpropan-1-one has a molecular weight of 288.23 g/mol, XLogP of 3.05, 3 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-cyclopropylpropan-1-one is sourced from PubChem (CID 106839353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).