1-(3-bromo-4-methylpiperidin-1-yl)ethanone

C8H14BrNO — CID 102962242

IUPAC1-(3-bromo-4-methylpiperidin-1-yl)ethanone
SMILESCC(=O)N1CCC(C)C(Br)C1
InChIInChI=1S/C8H14BrNO/c1-6-3-4-10(7(2)11)5-8(6)9/h6,8H,3-5H2,1-2H3
InChIKeyKGSDTAKOUBHCKA-UHFFFAOYSA-N
MW220.11 g/mol
LogP1.64
Rot. Bonds

About 1-(3-bromo-4-methylpiperidin-1-yl)ethanone

1-(3-bromo-4-methylpiperidin-1-yl)ethanone (PubChem CID 102962242) has the molecular formula C8H14BrNO and a molecular weight of 220.11 g/mol. Its IUPAC name is 1-(3-bromo-4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-4-methylpiperidin-1-yl)ethanone
PubChem CID102962242
Molecular FormulaC8H14BrNO
Molecular Weight220.11 g/mol
Exact Mass219.03
IUPAC Name1-(3-bromo-4-methylpiperidin-1-yl)ethanone
SMILESCC(=O)N1CCC(C)C(Br)C1
InChIInChI=1S/C8H14BrNO/c1-6-3-4-10(7(2)11)5-8(6)9/h6,8H,3-5H2,1-2H3
InChIKeyKGSDTAKOUBHCKA-UHFFFAOYSA-N
XLogP1.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.11
LogP ≤ 51.64
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-(4,5-dimethylazepan-1-yl)ethanone
CID 139460502
1-[(3R)-3-bromopyrrolidin-1-yl]ethanone
CID 66569138
1-(4-bromo-3-hydroxypiperidin-1-yl)ethanone
CID 117273082
1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 55267746
1-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]ethanone
CID 129394019
1-(4-bromopiperidin-1-yl)ethanone
CID 22894003
(3-bromo-4-methylpiperidin-1-yl)-(2-methyloxolan-3-yl)methanone
CID 102962350
ethene;1-(3-methylpyrrolidin-1-yl)ethanone
CID 177026606
1-(3-bromo-4-methylpiperidin-1-yl)-3,4,4-trimethylpentan-1-one
CID 102962283
1-[(3R)-3-aminopyrrolidin-1-yl]ethanone;dihydrochloride
CID 154577426
1-(4-amino-3-methylpiperidin-1-yl)ethanone;hydrochloride
CID 71757060
(3-bromo-4-methylpiperidin-1-yl)-(furan-3-yl)methanone
CID 102962435

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 1-(3-bromo-4-methylpiperidin-1-yl)ethanone (CID 102962242) is 1-(3-bromo-4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 1-(3-bromo-4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 1-(3-bromo-4-methylpiperidin-1-yl)ethanone is CC(=O)N1CCC(C)C(Br)C1.
What is the InChIKey of 1-(3-bromo-4-methylpiperidin-1-yl)ethanone?
The InChIKey is KGSDTAKOUBHCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrNO/c1-6-3-4-10(7(2)11)5-8(6)9/h6,8H,3-5H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methylpiperidin-1-yl)ethanone?
1-(3-bromo-4-methylpiperidin-1-yl)ethanone has a molecular weight of 220.11 g/mol, XLogP of 1.64, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 102962242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).