1-[3-(bromomethyl)piperidin-1-yl]-2-phenoxyethanone

C14H18BrNO2 — CID 80661274

IUPAC1-[3-(bromomethyl)piperidin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCCC(CBr)C1
InChIInChI=1S/C14H18BrNO2/c15-9-12-5-4-8-16(10-12)14(17)11-18-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-11H2
InChIKeyRCESBQAYOXDDQA-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.70
Rot. Bonds4

About 1-[3-(bromomethyl)piperidin-1-yl]-2-phenoxyethanone

1-[3-(bromomethyl)piperidin-1-yl]-2-phenoxyethanone (PubChem CID 80661274) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 1-[3-(bromomethyl)piperidin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[3-(bromomethyl)piperidin-1-yl]-2-phenoxyethanone
PubChem CID80661274
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name1-[3-(bromomethyl)piperidin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCCC(CBr)C1
InChIInChI=1S/C14H18BrNO2/c15-9-12-5-4-8-16(10-12)14(17)11-18-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-11H2
InChIKeyRCESBQAYOXDDQA-UHFFFAOYSA-N
XLogP2.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminopiperidin-1-yl)-2-phenoxyethanone;hydrochloride
CID 119377679
1-[(3R)-3-methylpiperidin-1-yl]-2-phenoxyethanone
CID 40543103
2-phenoxy-1-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]ethanone
CID 63241143
1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-2-phenoxyethanone
CID 110638734
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 62069426
2-phenoxy-1-[3-[[2-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 163339664
1-[3-(2-bromoethyl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone
CID 80669972
1-[3-(phenoxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 110638413
1-[3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]-2-phenoxyethanone
CID 110106586
3-amino-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one
CID 102560007
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
2-(4-fluorophenoxy)-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62371982

Frequently Asked Questions

What is the IUPAC name of 1-[3-(bromomethyl)piperidin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[3-(bromomethyl)piperidin-1-yl]-2-phenoxyethanone (CID 80661274) is 1-[3-(bromomethyl)piperidin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[3-(bromomethyl)piperidin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[3-(bromomethyl)piperidin-1-yl]-2-phenoxyethanone is O=C(COc1ccccc1)N1CCCC(CBr)C1.
What is the InChIKey of 1-[3-(bromomethyl)piperidin-1-yl]-2-phenoxyethanone?
The InChIKey is RCESBQAYOXDDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c15-9-12-5-4-8-16(10-12)14(17)11-18-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-11H2.
What are the key properties of 1-[3-(bromomethyl)piperidin-1-yl]-2-phenoxyethanone?
1-[3-(bromomethyl)piperidin-1-yl]-2-phenoxyethanone has a molecular weight of 312.21 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(bromomethyl)piperidin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 80661274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).