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

C17H24BrNO — CID 80668955

IUPAC1-[3-(2-bromoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
SMILESCc1ccccc1CCC(=O)N1CCCC(CCBr)C1
InChIInChI=1S/C17H24BrNO/c1-14-5-2-3-7-16(14)8-9-17(20)19-12-4-6-15(13-19)10-11-18/h2-3,5,7,15H,4,6,8-13H2,1H3
InChIKeyACTJYPMQAVIGML-UHFFFAOYSA-N
MW338.29 g/mol
LogP3.95
Rot. Bonds5

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

1-[3-(2-bromoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one (PubChem CID 80668955) 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]-3-(2-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[3-(2-bromoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
PubChem CID80668955
Molecular FormulaC17H24BrNO
Molecular Weight338.29 g/mol
Exact Mass337.10
IUPAC Name1-[3-(2-bromoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
SMILESCc1ccccc1CCC(=O)N1CCCC(CCBr)C1
InChIInChI=1S/C17H24BrNO/c1-14-5-2-3-7-16(14)8-9-17(20)19-12-4-6-15(13-19)10-11-18/h2-3,5,7,15H,4,6,8-13H2,1H3
InChIKeyACTJYPMQAVIGML-UHFFFAOYSA-N
XLogP3.95
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 ≤ 53.95
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-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone
CID 25386216
2-cyclopropyl-1-[(3R)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]ethanone
CID 26390637
3-(2-methylimidazol-1-yl)-1-[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]propan-1-one
CID 45208694
3-(2-aminophenyl)-1-(3-propylpiperidin-1-yl)propan-1-one;hydrochloride
CID 120611447
N-[2-[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide
CID 56878402
1-[3-(ethoxymethyl)piperidin-1-yl]-4-(2-methylphenyl)butan-1-one
CID 110418717
1-[(3R)-3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 31107020
1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 114801409
1-(3-hydroxypiperidin-1-yl)-4-(2-methylphenyl)butan-1-one
CID 115277015
(1-methylcyclopropyl)-[(3R)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 25458378
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 79411304
[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 42361597

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one?
The IUPAC name of 1-[3-(2-bromoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one (CID 80668955) is 1-[3-(2-bromoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[3-(2-bromoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one?
The canonical SMILES for 1-[3-(2-bromoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one is Cc1ccccc1CCC(=O)N1CCCC(CCBr)C1.
What is the InChIKey of 1-[3-(2-bromoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one?
The InChIKey is ACTJYPMQAVIGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO/c1-14-5-2-3-7-16(14)8-9-17(20)19-12-4-6-15(13-19)10-11-18/h2-3,5,7,15H,4,6,8-13H2,1H3.
What are the key properties of 1-[3-(2-bromoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one?
1-[3-(2-bromoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one has a molecular weight of 338.29 g/mol, XLogP of 3.95, 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]-3-(2-methylphenyl)propan-1-one is sourced from PubChem (CID 80668955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).