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

C13H16BrNO2 — CID 80678156

IUPAC1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone
SMILESO=C(Cc1cccc(O)c1)N1CCCC1CBr
InChIInChI=1S/C13H16BrNO2/c14-9-11-4-2-6-15(11)13(17)8-10-3-1-5-12(16)7-10/h1,3,5,7,11,16H,2,4,6,8-9H2
InChIKeyVCBVCRIHKLVHOT-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.32
Rot. Bonds3

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

1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone (PubChem CID 80678156) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone
PubChem CID80678156
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone
SMILESO=C(Cc1cccc(O)c1)N1CCCC1CBr
InChIInChI=1S/C13H16BrNO2/c14-9-11-4-2-6-15(11)13(17)8-10-3-1-5-12(16)7-10/h1,3,5,7,11,16H,2,4,6,8-9H2
InChIKeyVCBVCRIHKLVHOT-UHFFFAOYSA-N
XLogP2.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.32
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-(2-ethylpiperidin-1-yl)-2-(3-hydroxyphenyl)ethanone
CID 61399838
2-[1-[2-(3-hydroxyphenyl)acetyl]pyrrolidin-2-yl]-1-phenylethanone
CID 86785890
2-(3-hydroxyphenyl)-1-(2-methylpyrrolidin-1-yl)ethanone
CID 61400367
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3,4-dimethylphenyl)ethanone
CID 80678249
2-(3-hydroxyphenyl)-1-[2-(2-hydroxypropyl)azepan-1-yl]ethanone
CID 79540436
1-[4-(bromomethyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone
CID 80677823
2-(3-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 81485186
2-(3-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119650673
1-[2-(bromomethyl)piperidin-1-yl]-2-(4-bromophenyl)ethanone
CID 80659749
2-(3-aminophenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62498208
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 74554965
2-(3-chlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79030258

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone?
The IUPAC name of 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone (CID 80678156) is 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone.
What is the SMILES notation for 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone?
The canonical SMILES for 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone is O=C(Cc1cccc(O)c1)N1CCCC1CBr.
What is the InChIKey of 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone?
The InChIKey is VCBVCRIHKLVHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c14-9-11-4-2-6-15(11)13(17)8-10-3-1-5-12(16)7-10/h1,3,5,7,11,16H,2,4,6,8-9H2.
What are the key properties of 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone?
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone has a molecular weight of 298.18 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone is sourced from PubChem (CID 80678156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).