1-[2-(bromomethyl)pyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one

C15H20BrNO2 — CID 80678341

IUPAC1-[2-(bromomethyl)pyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one
SMILESCc1cccc(OCCC(=O)N2CCCC2CBr)c1
InChIInChI=1S/C15H20BrNO2/c1-12-4-2-6-14(10-12)19-9-7-15(18)17-8-3-5-13(17)11-16/h2,4,6,10,13H,3,5,7-9,11H2,1H3
InChIKeyHRRQMHLBXFPNSB-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.15
Rot. Bonds5

About 1-[2-(bromomethyl)pyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one

1-[2-(bromomethyl)pyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one (PubChem CID 80678341) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 1-[2-(bromomethyl)pyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[2-(bromomethyl)pyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one
PubChem CID80678341
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name1-[2-(bromomethyl)pyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one
SMILESCc1cccc(OCCC(=O)N2CCCC2CBr)c1
InChIInChI=1S/C15H20BrNO2/c1-12-4-2-6-14(10-12)19-9-7-15(18)17-8-3-5-13(17)11-16/h2,4,6,10,13H,3,5,7-9,11H2,1H3
InChIKeyHRRQMHLBXFPNSB-UHFFFAOYSA-N
XLogP3.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.15
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-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 80660691
1-[4-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 80678009
3-(3-bromophenoxy)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
CID 62468269
1-[5-(3-methylphenoxy)pentanoyl]pyrrolidine-2-carboxylic acid
CID 119355758
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone
CID 80678728
1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 80676124
1-[3-(aminomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one;hydrochloride
CID 119464975
1-[3-(methylamino)pyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 81466275
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-bromophenoxy)butan-1-one;hydrochloride
CID 119632862
3-(3-methylphenoxy)-1-(2-methylpiperazin-1-yl)propan-1-one
CID 62672416
5-(3-methylphenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]pentan-1-one
CID 86952981
3-(3-methylphenoxy)-1-morpholin-4-ylpropan-1-one
CID 60635766

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)pyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one?
The IUPAC name of 1-[2-(bromomethyl)pyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one (CID 80678341) is 1-[2-(bromomethyl)pyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one.
What is the SMILES notation for 1-[2-(bromomethyl)pyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one?
The canonical SMILES for 1-[2-(bromomethyl)pyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one is Cc1cccc(OCCC(=O)N2CCCC2CBr)c1.
What is the InChIKey of 1-[2-(bromomethyl)pyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one?
The InChIKey is HRRQMHLBXFPNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-12-4-2-6-14(10-12)19-9-7-15(18)17-8-3-5-13(17)11-16/h2,4,6,10,13H,3,5,7-9,11H2,1H3.
What are the key properties of 1-[2-(bromomethyl)pyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one?
1-[2-(bromomethyl)pyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one has a molecular weight of 326.23 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)pyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one is sourced from PubChem (CID 80678341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).