1-[3-(2-bromoethyl)piperidin-1-yl]-2-phenylbutan-1-one

C17H24BrNO — CID 80669505

IUPAC1-[3-(2-bromoethyl)piperidin-1-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCCC(CCBr)C1)c1ccccc1
InChIInChI=1S/C17H24BrNO/c1-2-16(15-8-4-3-5-9-15)17(20)19-12-6-7-14(13-19)10-11-18/h3-5,8-9,14,16H,2,6-7,10-13H2,1H3
InChIKeyLXGARUBAMRSZIV-UHFFFAOYSA-N
MW338.29 g/mol
LogP4.20
Rot. Bonds5

About 1-[3-(2-bromoethyl)piperidin-1-yl]-2-phenylbutan-1-one

1-[3-(2-bromoethyl)piperidin-1-yl]-2-phenylbutan-1-one (PubChem CID 80669505) has the molecular formula C17H24BrNO and a molecular weight of 338.29 g/mol. Its IUPAC name is 1-[3-(2-bromoethyl)piperidin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-[3-(2-bromoethyl)piperidin-1-yl]-2-phenylbutan-1-one
PubChem CID80669505
Molecular FormulaC17H24BrNO
Molecular Weight338.29 g/mol
Exact Mass337.10
IUPAC Name1-[3-(2-bromoethyl)piperidin-1-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCCC(CCBr)C1)c1ccccc1
InChIInChI=1S/C17H24BrNO/c1-2-16(15-8-4-3-5-9-15)17(20)19-12-6-7-14(13-19)10-11-18/h3-5,8-9,14,16H,2,6-7,10-13H2,1H3
InChIKeyLXGARUBAMRSZIV-UHFFFAOYSA-N
XLogP4.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 54.20
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-(bromomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one
CID 80667782
(3R)-1-(2-phenylbutanoyl)piperidine-3-carboxylic acid
CID 81119213
N-[[(3R)-1-[(2R)-2-phenylbutanoyl]piperidin-3-yl]methyl]butanamide
CID 95158748
1-(3-aminoazetidin-1-yl)-2-phenylbutan-1-one
CID 63753267
1-[3-(1-aminoethyl)piperidin-1-yl]-2-phenylbutan-1-one;hydrochloride
CID 119595885
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one
CID 63264037
ethyl 1-(2-phenylbutanoyl)piperidine-3-carboxylate
CID 3273147
2-amino-1-(3-ethylpiperidin-1-yl)-2-phenylethanone
CID 43584547
[3-(2-bromoethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 80670099
2-amino-1-[3-(methoxymethyl)piperidin-1-yl]-2-phenylethanone
CID 103796550
(2R)-2-amino-1-[3-(methoxymethyl)piperidin-1-yl]-2-phenylethanone
CID 103796537
1-[3-(4-fluorophenyl)azepan-1-yl]-2-phenylbutan-1-one
CID 121130947

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromoethyl)piperidin-1-yl]-2-phenylbutan-1-one?
The IUPAC name of 1-[3-(2-bromoethyl)piperidin-1-yl]-2-phenylbutan-1-one (CID 80669505) is 1-[3-(2-bromoethyl)piperidin-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for 1-[3-(2-bromoethyl)piperidin-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for 1-[3-(2-bromoethyl)piperidin-1-yl]-2-phenylbutan-1-one is CCC(C(=O)N1CCCC(CCBr)C1)c1ccccc1.
What is the InChIKey of 1-[3-(2-bromoethyl)piperidin-1-yl]-2-phenylbutan-1-one?
The InChIKey is LXGARUBAMRSZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO/c1-2-16(15-8-4-3-5-9-15)17(20)19-12-6-7-14(13-19)10-11-18/h3-5,8-9,14,16H,2,6-7,10-13H2,1H3.
What are the key properties of 1-[3-(2-bromoethyl)piperidin-1-yl]-2-phenylbutan-1-one?
1-[3-(2-bromoethyl)piperidin-1-yl]-2-phenylbutan-1-one has a molecular weight of 338.29 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromoethyl)piperidin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 80669505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).