2-bromo-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]propan-1-one

C17H24BrNO — CID 107903147

IUPAC2-bromo-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]propan-1-one
SMILESCc1ccc(CCC2CCN(C(=O)C(C)Br)CC2)cc1
InChIInChI=1S/C17H24BrNO/c1-13-3-5-15(6-4-13)7-8-16-9-11-19(12-10-16)17(20)14(2)18/h3-6,14,16H,7-12H2,1-2H3
InChIKeyMFCLNQWPSXYVBF-UHFFFAOYSA-N
MW338.29 g/mol
LogP3.95
Rot. Bonds4

About 2-bromo-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]propan-1-one

2-bromo-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]propan-1-one (PubChem CID 107903147) has the molecular formula C17H24BrNO and a molecular weight of 338.29 g/mol. Its IUPAC name is 2-bromo-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]propan-1-one
PubChem CID107903147
Molecular FormulaC17H24BrNO
Molecular Weight338.29 g/mol
Exact Mass337.10
IUPAC Name2-bromo-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]propan-1-one
SMILESCc1ccc(CCC2CCN(C(=O)C(C)Br)CC2)cc1
InChIInChI=1S/C17H24BrNO/c1-13-3-5-15(6-4-13)7-8-16-9-11-19(12-10-16)17(20)14(2)18/h3-6,14,16H,7-12H2,1-2H3
InChIKeyMFCLNQWPSXYVBF-UHFFFAOYSA-N
XLogP3.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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

tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
[(1R,2S)-2-methylcyclopropyl]-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 51928091
[(1S,2S)-2-methylcyclopropyl]-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 51928092
2-chloro-N-[(2S)-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]benzamide
CID 24571458
2-(4-aminophenyl)-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]ethanone
CID 119698261
(2R)-2-amino-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119276186
[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119275901
2-methylsulfonyl-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one
CID 47039161
3-[[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]amino]propanoic acid
CID 122019443
[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-pyrrolidin-2-ylmethanone
CID 119275906
2-(2-methoxyethylamino)-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]ethanone
CID 119698293
4-[2-(4-tert-butylphenyl)ethyl]piperidine-1-carboxylic acid
CID 174516040

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2-bromo-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]propan-1-one (CID 107903147) is 2-bromo-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-bromo-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]propan-1-one is Cc1ccc(CCC2CCN(C(=O)C(C)Br)CC2)cc1.
What is the InChIKey of 2-bromo-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]propan-1-one?
The InChIKey is MFCLNQWPSXYVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO/c1-13-3-5-15(6-4-13)7-8-16-9-11-19(12-10-16)17(20)14(2)18/h3-6,14,16H,7-12H2,1-2H3.
What are the key properties of 2-bromo-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]propan-1-one?
2-bromo-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]propan-1-one has a molecular weight of 338.29 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 107903147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).