1-[4-(bromomethyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone

C14H18BrNO2 — CID 80677823

IUPAC1-[4-(bromomethyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone
SMILESO=C(Cc1cccc(O)c1)N1CCC(CBr)CC1
InChIInChI=1S/C14H18BrNO2/c15-10-11-4-6-16(7-5-11)14(18)9-12-2-1-3-13(17)8-12/h1-3,8,11,17H,4-7,9-10H2
InChIKeyWOHLDPGLLUPZRO-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.57
Rot. Bonds3

About 1-[4-(bromomethyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone

1-[4-(bromomethyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone (PubChem CID 80677823) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 1-[4-(bromomethyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(bromomethyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone
PubChem CID80677823
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name1-[4-(bromomethyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone
SMILESO=C(Cc1cccc(O)c1)N1CCC(CBr)CC1
InChIInChI=1S/C14H18BrNO2/c15-10-11-4-6-16(7-5-11)14(18)9-12-2-1-3-13(17)8-12/h1-3,8,11,17H,4-7,9-10H2
InChIKeyWOHLDPGLLUPZRO-UHFFFAOYSA-N
XLogP2.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(bromomethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 80677729
[4-(bromomethyl)piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 80677526
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone
CID 80678156
1-[(3R)-3-aminopiperidin-1-yl]-2-(3-hydroxyphenyl)ethanone
CID 102983816
1-[3-(bromomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 80667787
1-(3-ethylpiperidin-1-yl)-2-(3-hydroxyphenyl)ethanone
CID 61399726
4-[2-(3-hydroxyphenyl)acetyl]piperazine-1-sulfonamide
CID 61399968
2-(3-hydroxyphenyl)-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 61399745
1-[4-(2-bromoethoxy)piperidin-1-yl]-2-(3-bromophenyl)ethanone
CID 82701483
1-(3-azaspiro[5.5]undecan-3-yl)-2-(3-hydroxyphenyl)ethanone
CID 62865664
1-[(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]-2-(3-hydroxyphenyl)ethanone
CID 125144727
1-[4-(bromomethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 80677921

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone?
The IUPAC name of 1-[4-(bromomethyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone (CID 80677823) is 1-[4-(bromomethyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone.
What is the SMILES notation for 1-[4-(bromomethyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone?
The canonical SMILES for 1-[4-(bromomethyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone is O=C(Cc1cccc(O)c1)N1CCC(CBr)CC1.
What is the InChIKey of 1-[4-(bromomethyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone?
The InChIKey is WOHLDPGLLUPZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c15-10-11-4-6-16(7-5-11)14(18)9-12-2-1-3-13(17)8-12/h1-3,8,11,17H,4-7,9-10H2.
What are the key properties of 1-[4-(bromomethyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone?
1-[4-(bromomethyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone has a molecular weight of 312.21 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone is sourced from PubChem (CID 80677823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).