1-[4-bromo-2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]ethanone

C16H23BrN2O — CID 82966964

IUPAC1-[4-bromo-2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(Br)cc1N1CCC(CN(C)C)CC1
InChIInChI=1S/C16H23BrN2O/c1-12(20)15-5-4-14(17)10-16(15)19-8-6-13(7-9-19)11-18(2)3/h4-5,10,13H,6-9,11H2,1-3H3
InChIKeyALHYLVDRERLEST-UHFFFAOYSA-N
MW339.28 g/mol
LogP3.43
Rot. Bonds4

About 1-[4-bromo-2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]ethanone

1-[4-bromo-2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]ethanone (PubChem CID 82966964) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 1-[4-bromo-2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-bromo-2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]ethanone
PubChem CID82966964
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name1-[4-bromo-2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(Br)cc1N1CCC(CN(C)C)CC1
InChIInChI=1S/C16H23BrN2O/c1-12(20)15-5-4-14(17)10-16(15)19-8-6-13(7-9-19)11-18(2)3/h4-5,10,13H,6-9,11H2,1-3H3
InChIKeyALHYLVDRERLEST-UHFFFAOYSA-N
XLogP3.43
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-bromo-2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]ethanone
CID 82966882
(4-bromo-2-fluorophenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 60954864
1-[1-[2-(aminomethyl)-5-bromophenyl]piperidin-4-yl]-N,N-dimethylmethanamine
CID 54986174
2-[4-(acetamidomethyl)piperidin-1-yl]-4-bromobenzoic acid
CID 102736530
4-bromo-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-2-(tetrazol-1-yl)benzamide
CID 166319625
1-[4-bromo-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phenyl]ethanone
CID 82966587
4-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 63163842
4-bromo-2-(4-methylpiperidin-1-yl)benzamide
CID 69307708
1-[4-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanone
CID 82954763
1-[5-bromo-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 114798037
1-[2-(3-azaspiro[5.5]undecan-3-yl)-4-bromophenyl]ethanone
CID 82954204
4-[4-[(dimethylamino)methyl]piperidin-1-yl]pyridine-3-carboxylic acid
CID 81244824

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-bromo-2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]ethanone (CID 82966964) is 1-[4-bromo-2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-bromo-2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-bromo-2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]ethanone is CC(=O)c1ccc(Br)cc1N1CCC(CN(C)C)CC1.
What is the InChIKey of 1-[4-bromo-2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]ethanone?
The InChIKey is ALHYLVDRERLEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-12(20)15-5-4-14(17)10-16(15)19-8-6-13(7-9-19)11-18(2)3/h4-5,10,13H,6-9,11H2,1-3H3.
What are the key properties of 1-[4-bromo-2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]ethanone?
1-[4-bromo-2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]ethanone has a molecular weight of 339.28 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]ethanone is sourced from PubChem (CID 82966964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).