1-[5-bromo-2-(3-methylpiperidin-1-yl)phenyl]ethanone

C14H18BrNO — CID 82966788

IUPAC1-[5-bromo-2-(3-methylpiperidin-1-yl)phenyl]ethanone
SMILESCC(=O)c1cc(Br)ccc1N1CCCC(C)C1
InChIInChI=1S/C14H18BrNO/c1-10-4-3-7-16(9-10)14-6-5-12(15)8-13(14)11(2)17/h5-6,8,10H,3-4,7,9H2,1-2H3
InChIKeyZDZIGJKQYHCMDV-UHFFFAOYSA-N
MW296.21 g/mol
LogP3.89
Rot. Bonds2

About 1-[5-bromo-2-(3-methylpiperidin-1-yl)phenyl]ethanone

1-[5-bromo-2-(3-methylpiperidin-1-yl)phenyl]ethanone (PubChem CID 82966788) has the molecular formula C14H18BrNO and a molecular weight of 296.21 g/mol. Its IUPAC name is 1-[5-bromo-2-(3-methylpiperidin-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-2-(3-methylpiperidin-1-yl)phenyl]ethanone
PubChem CID82966788
Molecular FormulaC14H18BrNO
Molecular Weight296.21 g/mol
Exact Mass295.06
IUPAC Name1-[5-bromo-2-(3-methylpiperidin-1-yl)phenyl]ethanone
SMILESCC(=O)c1cc(Br)ccc1N1CCCC(C)C1
InChIInChI=1S/C14H18BrNO/c1-10-4-3-7-16(9-10)14-6-5-12(15)8-13(14)11(2)17/h5-6,8,10H,3-4,7,9H2,1-2H3
InChIKeyZDZIGJKQYHCMDV-UHFFFAOYSA-N
XLogP3.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]ethanone
CID 82967298
5-bromo-N'-hydroxy-2-(3-methylpiperidin-1-yl)benzenecarboximidamide
CID 114892354
1-[5-bromo-2-(3-propoxypiperidin-1-yl)phenyl]ethanone
CID 82967366
5-[(4-bromobenzoyl)amino]-2-[(3S)-3-methylpiperidin-1-yl]benzoic acid
CID 94083663
1-[5-bromo-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 114798037
1-[5-fluoro-2-(3-methylpyrrolidin-1-yl)phenyl]ethanone
CID 61226990
1-[3-chloro-4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethanone
CID 94830564
1-[5-bromo-2-[4-(1-hydroxyethyl)piperidin-1-yl]phenyl]ethanone
CID 106836240
5-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzoic acid
CID 114895877
5-bromo-2-[3-(dimethylamino)piperidin-1-yl]benzoic acid
CID 114895868
1-[5-bromo-2-(3-methylpiperidin-1-yl)phenyl]ethanamine
CID 82971938
4-(2-acetyl-4-bromophenyl)-1,4-diazepan-2-one
CID 82966585

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(3-methylpiperidin-1-yl)phenyl]ethanone?
The IUPAC name of 1-[5-bromo-2-(3-methylpiperidin-1-yl)phenyl]ethanone (CID 82966788) is 1-[5-bromo-2-(3-methylpiperidin-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[5-bromo-2-(3-methylpiperidin-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[5-bromo-2-(3-methylpiperidin-1-yl)phenyl]ethanone is CC(=O)c1cc(Br)ccc1N1CCCC(C)C1.
What is the InChIKey of 1-[5-bromo-2-(3-methylpiperidin-1-yl)phenyl]ethanone?
The InChIKey is ZDZIGJKQYHCMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO/c1-10-4-3-7-16(9-10)14-6-5-12(15)8-13(14)11(2)17/h5-6,8,10H,3-4,7,9H2,1-2H3.
What are the key properties of 1-[5-bromo-2-(3-methylpiperidin-1-yl)phenyl]ethanone?
1-[5-bromo-2-(3-methylpiperidin-1-yl)phenyl]ethanone has a molecular weight of 296.21 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(3-methylpiperidin-1-yl)phenyl]ethanone is sourced from PubChem (CID 82966788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).