[1-[(4-bromo-2,6-dimethylphenyl)methyl]-4-methylpiperidin-4-yl] acetate

C17H24BrNO2 — CID 170736478

IUPAC[1-[(4-bromo-2,6-dimethylphenyl)methyl]-4-methylpiperidin-4-yl] acetate
SMILESCC(=O)OC1(C)CCN(Cc2c(C)cc(Br)cc2C)CC1
InChIInChI=1S/C17H24BrNO2/c1-12-9-15(18)10-13(2)16(12)11-19-7-5-17(4,6-8-19)21-14(3)20/h9-10H,5-8,11H2,1-4H3
InChIKeyIWSHMVGNXMBMAS-UHFFFAOYSA-N
MW354.29 g/mol
LogP3.98
Rot. Bonds3

About [1-[(4-bromo-2,6-dimethylphenyl)methyl]-4-methylpiperidin-4-yl] acetate

[1-[(4-bromo-2,6-dimethylphenyl)methyl]-4-methylpiperidin-4-yl] acetate (PubChem CID 170736478) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is [1-[(4-bromo-2,6-dimethylphenyl)methyl]-4-methylpiperidin-4-yl] acetate.

Molecular Properties

Compound Name[1-[(4-bromo-2,6-dimethylphenyl)methyl]-4-methylpiperidin-4-yl] acetate
PubChem CID170736478
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC Name[1-[(4-bromo-2,6-dimethylphenyl)methyl]-4-methylpiperidin-4-yl] acetate
SMILESCC(=O)OC1(C)CCN(Cc2c(C)cc(Br)cc2C)CC1
InChIInChI=1S/C17H24BrNO2/c1-12-9-15(18)10-13(2)16(12)11-19-7-5-17(4,6-8-19)21-14(3)20/h9-10H,5-8,11H2,1-4H3
InChIKeyIWSHMVGNXMBMAS-UHFFFAOYSA-N
XLogP3.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-bromo-2,6-dimethylphenyl)methyl]-4-methylpiperidin-4-yl] acetate?
The IUPAC name of [1-[(4-bromo-2,6-dimethylphenyl)methyl]-4-methylpiperidin-4-yl] acetate (CID 170736478) is [1-[(4-bromo-2,6-dimethylphenyl)methyl]-4-methylpiperidin-4-yl] acetate.
What is the SMILES notation for [1-[(4-bromo-2,6-dimethylphenyl)methyl]-4-methylpiperidin-4-yl] acetate?
The canonical SMILES for [1-[(4-bromo-2,6-dimethylphenyl)methyl]-4-methylpiperidin-4-yl] acetate is CC(=O)OC1(C)CCN(Cc2c(C)cc(Br)cc2C)CC1.
What is the InChIKey of [1-[(4-bromo-2,6-dimethylphenyl)methyl]-4-methylpiperidin-4-yl] acetate?
The InChIKey is IWSHMVGNXMBMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-12-9-15(18)10-13(2)16(12)11-19-7-5-17(4,6-8-19)21-14(3)20/h9-10H,5-8,11H2,1-4H3.
What are the key properties of [1-[(4-bromo-2,6-dimethylphenyl)methyl]-4-methylpiperidin-4-yl] acetate?
[1-[(4-bromo-2,6-dimethylphenyl)methyl]-4-methylpiperidin-4-yl] acetate has a molecular weight of 354.29 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-bromo-2,6-dimethylphenyl)methyl]-4-methylpiperidin-4-yl] acetate is sourced from PubChem (CID 170736478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).