2-(2-amino-5-methylpiperidin-1-ium-1-yl)-1-(4-bromocyclohexyl)ethanone

C14H26BrN2O+ — CID 163131143

IUPAC2-(2-amino-5-methylpiperidin-1-ium-1-yl)-1-(4-bromocyclohexyl)ethanone
SMILESCC1CCC(N)[NH+](CC(=O)C2CCC(Br)CC2)C1
InChIInChI=1S/C14H25BrN2O/c1-10-2-7-14(16)17(8-10)9-13(18)11-3-5-12(15)6-4-11/h10-12,14H,2-9,16H2,1H3/p+1
InChIKeyJKNMOBIOPDQPAQ-UHFFFAOYSA-O
MW318.28 g/mol
LogP1.11
Rot. Bonds3

About 2-(2-amino-5-methylpiperidin-1-ium-1-yl)-1-(4-bromocyclohexyl)ethanone

2-(2-amino-5-methylpiperidin-1-ium-1-yl)-1-(4-bromocyclohexyl)ethanone (PubChem CID 163131143) has the molecular formula C14H26BrN2O+ and a molecular weight of 318.28 g/mol. Its IUPAC name is 2-(2-amino-5-methylpiperidin-1-ium-1-yl)-1-(4-bromocyclohexyl)ethanone.

Molecular Properties

Compound Name2-(2-amino-5-methylpiperidin-1-ium-1-yl)-1-(4-bromocyclohexyl)ethanone
PubChem CID163131143
Molecular FormulaC14H26BrN2O+
Molecular Weight318.28 g/mol
Exact Mass317.12
IUPAC Name2-(2-amino-5-methylpiperidin-1-ium-1-yl)-1-(4-bromocyclohexyl)ethanone
SMILESCC1CCC(N)[NH+](CC(=O)C2CCC(Br)CC2)C1
InChIInChI=1S/C14H25BrN2O/c1-10-2-7-14(16)17(8-10)9-13(18)11-3-5-12(15)6-4-11/h10-12,14H,2-9,16H2,1H3/p+1
InChIKeyJKNMOBIOPDQPAQ-UHFFFAOYSA-O
XLogP1.11
TPSA47.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(2-amino-4-methylpiperidin-1-ium-1-yl)-1-(4-methylcyclohexyl)ethanone
CID 163182695
1-(4-bromocyclohexyl)-2-(5-ethyl-2-methylpiperidin-1-ium-1-yl)ethanone
CID 163127260
1-(4-bromocyclohexyl)-2-(2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-1-ium-1-yl)ethanone
CID 163175956
3-[2-(2-amino-5-iodopiperidin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide
CID 163121885
1-(4-bromocyclohexyl)ethanone
CID 118688836
2-(2-bromopiperidin-1-ium-1-yl)-1-cyclohexylethanone
CID 163177835
1-(3,4-dichlorocyclohexyl)-2-(2,4-dimethylpiperidin-1-ium-1-yl)ethanone
CID 163163981
1-bromo-4-methylcyclohexane;ethane
CID 91482050
4-[2-(2,4-dimethylpiperidin-1-ium-1-yl)acetyl]-N-hydroxycyclohexan-1-amine oxide
CID 163166433
N-hydroxy-4-[2-(3-methylpiperidin-1-ium-1-yl)acetyl]cyclohexan-1-amine oxide
CID 163171817
1-(4-methylcyclohexyl)pentan-1-one
CID 62621945
1-(4-butanoylcyclohexyl)butan-1-one
CID 21294983

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-methylpiperidin-1-ium-1-yl)-1-(4-bromocyclohexyl)ethanone?
The IUPAC name of 2-(2-amino-5-methylpiperidin-1-ium-1-yl)-1-(4-bromocyclohexyl)ethanone (CID 163131143) is 2-(2-amino-5-methylpiperidin-1-ium-1-yl)-1-(4-bromocyclohexyl)ethanone.
What is the SMILES notation for 2-(2-amino-5-methylpiperidin-1-ium-1-yl)-1-(4-bromocyclohexyl)ethanone?
The canonical SMILES for 2-(2-amino-5-methylpiperidin-1-ium-1-yl)-1-(4-bromocyclohexyl)ethanone is CC1CCC(N)[NH+](CC(=O)C2CCC(Br)CC2)C1.
What is the InChIKey of 2-(2-amino-5-methylpiperidin-1-ium-1-yl)-1-(4-bromocyclohexyl)ethanone?
The InChIKey is JKNMOBIOPDQPAQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H25BrN2O/c1-10-2-7-14(16)17(8-10)9-13(18)11-3-5-12(15)6-4-11/h10-12,14H,2-9,16H2,1H3/p+1.
What are the key properties of 2-(2-amino-5-methylpiperidin-1-ium-1-yl)-1-(4-bromocyclohexyl)ethanone?
2-(2-amino-5-methylpiperidin-1-ium-1-yl)-1-(4-bromocyclohexyl)ethanone has a molecular weight of 318.28 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-methylpiperidin-1-ium-1-yl)-1-(4-bromocyclohexyl)ethanone is sourced from PubChem (CID 163131143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).