(2-bromo-3-methylphenyl)-(4,4-diethylpiperidin-1-yl)methanone

C17H24BrNO — CID 107982520

IUPAC(2-bromo-3-methylphenyl)-(4,4-diethylpiperidin-1-yl)methanone
SMILESCCC1(CC)CCN(C(=O)c2cccc(C)c2Br)CC1
InChIInChI=1S/C17H24BrNO/c1-4-17(5-2)9-11-19(12-10-17)16(20)14-8-6-7-13(3)15(14)18/h6-8H,4-5,9-12H2,1-3H3
InChIKeyAGRGACREKOAFHH-UHFFFAOYSA-N
MW338.29 g/mol
LogP4.80
Rot. Bonds3

About (2-bromo-3-methylphenyl)-(4,4-diethylpiperidin-1-yl)methanone

(2-bromo-3-methylphenyl)-(4,4-diethylpiperidin-1-yl)methanone (PubChem CID 107982520) has the molecular formula C17H24BrNO and a molecular weight of 338.29 g/mol. Its IUPAC name is (2-bromo-3-methylphenyl)-(4,4-diethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-3-methylphenyl)-(4,4-diethylpiperidin-1-yl)methanone
PubChem CID107982520
Molecular FormulaC17H24BrNO
Molecular Weight338.29 g/mol
Exact Mass337.10
IUPAC Name(2-bromo-3-methylphenyl)-(4,4-diethylpiperidin-1-yl)methanone
SMILESCCC1(CC)CCN(C(=O)c2cccc(C)c2Br)CC1
InChIInChI=1S/C17H24BrNO/c1-4-17(5-2)9-11-19(12-10-17)16(20)14-8-6-7-13(3)15(14)18/h6-8H,4-5,9-12H2,1-3H3
InChIKeyAGRGACREKOAFHH-UHFFFAOYSA-N
XLogP4.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2-bromo-3-methylphenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 103853932
aziridin-1-yl-(2-bromo-3-methylphenyl)methanone
CID 131089589
azepan-1-yl-(2-bromo-3-methylphenyl)methanone
CID 103852629
1-(2-bromo-3-methylbenzoyl)-4-methylpiperidine-4-carbothioamide
CID 107982295
(2-bromo-3-methylphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 113339336
(3-amino-2-chlorophenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 115930537
(2-bromo-3-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 106812606
(2-bromo-3-methylphenyl)-[4-(1-chloroethyl)piperidin-1-yl]methanone
CID 107984073
4-(2-bromo-3-methylbenzoyl)piperazine-2,6-dione
CID 107982552
(5-amino-2-methylphenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 63156762
(2-bromo-5-sulfanylphenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 107029315
(2-bromo-3-methylphenyl)-(1,3-oxazolidin-3-yl)methanone
CID 130965206

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-methylphenyl)-(4,4-diethylpiperidin-1-yl)methanone?
The IUPAC name of (2-bromo-3-methylphenyl)-(4,4-diethylpiperidin-1-yl)methanone (CID 107982520) is (2-bromo-3-methylphenyl)-(4,4-diethylpiperidin-1-yl)methanone.
What is the SMILES notation for (2-bromo-3-methylphenyl)-(4,4-diethylpiperidin-1-yl)methanone?
The canonical SMILES for (2-bromo-3-methylphenyl)-(4,4-diethylpiperidin-1-yl)methanone is CCC1(CC)CCN(C(=O)c2cccc(C)c2Br)CC1.
What is the InChIKey of (2-bromo-3-methylphenyl)-(4,4-diethylpiperidin-1-yl)methanone?
The InChIKey is AGRGACREKOAFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO/c1-4-17(5-2)9-11-19(12-10-17)16(20)14-8-6-7-13(3)15(14)18/h6-8H,4-5,9-12H2,1-3H3.
What are the key properties of (2-bromo-3-methylphenyl)-(4,4-diethylpiperidin-1-yl)methanone?
(2-bromo-3-methylphenyl)-(4,4-diethylpiperidin-1-yl)methanone has a molecular weight of 338.29 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-methylphenyl)-(4,4-diethylpiperidin-1-yl)methanone is sourced from PubChem (CID 107982520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).