[4-(1-bromoethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone

C14H18BrNO3 — CID 107691311

IUPAC[4-(1-bromoethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone
SMILESCC(Br)C1CCN(C(=O)c2c(O)cccc2O)CC1
InChIInChI=1S/C14H18BrNO3/c1-9(15)10-5-7-16(8-6-10)14(19)13-11(17)3-2-4-12(13)18/h2-4,9-10,17-18H,5-8H2,1H3
InChIKeyMNWWUUYPWKGHFC-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.73
Rot. Bonds2

About [4-(1-bromoethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone

[4-(1-bromoethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone (PubChem CID 107691311) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is [4-(1-bromoethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone.

Molecular Properties

Compound Name[4-(1-bromoethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone
PubChem CID107691311
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name[4-(1-bromoethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone
SMILESCC(Br)C1CCN(C(=O)c2c(O)cccc2O)CC1
InChIInChI=1S/C14H18BrNO3/c1-9(15)10-5-7-16(8-6-10)14(19)13-11(17)3-2-4-12(13)18/h2-4,9-10,17-18H,5-8H2,1H3
InChIKeyMNWWUUYPWKGHFC-UHFFFAOYSA-N
XLogP2.73
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-chloropiperidin-1-yl)-(2,6-dihydroxyphenyl)methanone
CID 107691006
(2,6-dihydroxyphenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 103890281
[4-(1-bromoethyl)piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 106839238
[4-(1-bromoethyl)piperidin-1-yl]-(4-iodophenyl)methanone
CID 106839277
1-[4-(1-bromoethyl)piperidin-1-yl]ethanone
CID 106839275
[4-(1-bromoethyl)piperidin-1-yl]-(5-bromothiophen-2-yl)methanone
CID 106839488
[4-(1-bromoethyl)piperidin-1-yl]-(5-bromofuran-2-yl)methanone
CID 106839225
[4-(1-bromoethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 106839146
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 104954674
[4-(1-bromoethyl)piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 106839312
4-(1-bromoethyl)piperidine-1-carboxylic acid
CID 22936412
[4-(1-bromoethyl)piperidin-1-yl]-(2,6-dimethyl-3-pyridinyl)methanone
CID 106839172

Frequently Asked Questions

What is the IUPAC name of [4-(1-bromoethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone?
The IUPAC name of [4-(1-bromoethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone (CID 107691311) is [4-(1-bromoethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone.
What is the SMILES notation for [4-(1-bromoethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone?
The canonical SMILES for [4-(1-bromoethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone is CC(Br)C1CCN(C(=O)c2c(O)cccc2O)CC1.
What is the InChIKey of [4-(1-bromoethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone?
The InChIKey is MNWWUUYPWKGHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-9(15)10-5-7-16(8-6-10)14(19)13-11(17)3-2-4-12(13)18/h2-4,9-10,17-18H,5-8H2,1H3.
What are the key properties of [4-(1-bromoethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone?
[4-(1-bromoethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone has a molecular weight of 328.21 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-bromoethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone is sourced from PubChem (CID 107691311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).