[4-(bromomethyl)phenyl]-(4-ethyl-4-methylpiperidin-1-yl)methanone

C16H22BrNO — CID 102851649

IUPAC[4-(bromomethyl)phenyl]-(4-ethyl-4-methylpiperidin-1-yl)methanone
SMILESCCC1(C)CCN(C(=O)c2ccc(CBr)cc2)CC1
InChIInChI=1S/C16H22BrNO/c1-3-16(2)8-10-18(11-9-16)15(19)14-6-4-13(12-17)5-7-14/h4-7H,3,8-12H2,1-2H3
InChIKeyIMIPIKMBCVKJRQ-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.23
Rot. Bonds3

About [4-(bromomethyl)phenyl]-(4-ethyl-4-methylpiperidin-1-yl)methanone

[4-(bromomethyl)phenyl]-(4-ethyl-4-methylpiperidin-1-yl)methanone (PubChem CID 102851649) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is [4-(bromomethyl)phenyl]-(4-ethyl-4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-(bromomethyl)phenyl]-(4-ethyl-4-methylpiperidin-1-yl)methanone
PubChem CID102851649
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name[4-(bromomethyl)phenyl]-(4-ethyl-4-methylpiperidin-1-yl)methanone
SMILESCCC1(C)CCN(C(=O)c2ccc(CBr)cc2)CC1
InChIInChI=1S/C16H22BrNO/c1-3-16(2)8-10-18(11-9-16)15(19)14-6-4-13(12-17)5-7-14/h4-7H,3,8-12H2,1-2H3
InChIKeyIMIPIKMBCVKJRQ-UHFFFAOYSA-N
XLogP4.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(bromomethyl)phenyl]-(4-ethyl-4-methylpiperidin-1-yl)methanone?
The IUPAC name of [4-(bromomethyl)phenyl]-(4-ethyl-4-methylpiperidin-1-yl)methanone (CID 102851649) is [4-(bromomethyl)phenyl]-(4-ethyl-4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-(bromomethyl)phenyl]-(4-ethyl-4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [4-(bromomethyl)phenyl]-(4-ethyl-4-methylpiperidin-1-yl)methanone is CCC1(C)CCN(C(=O)c2ccc(CBr)cc2)CC1.
What is the InChIKey of [4-(bromomethyl)phenyl]-(4-ethyl-4-methylpiperidin-1-yl)methanone?
The InChIKey is IMIPIKMBCVKJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-3-16(2)8-10-18(11-9-16)15(19)14-6-4-13(12-17)5-7-14/h4-7H,3,8-12H2,1-2H3.
What are the key properties of [4-(bromomethyl)phenyl]-(4-ethyl-4-methylpiperidin-1-yl)methanone?
[4-(bromomethyl)phenyl]-(4-ethyl-4-methylpiperidin-1-yl)methanone has a molecular weight of 324.26 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(bromomethyl)phenyl]-(4-ethyl-4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 102851649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).