3-(3-bromophenoxy)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one

C16H22BrNO3 — CID 62468269

IUPAC3-(3-bromophenoxy)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCOc1cccc(Br)c1)N1CCCC1CCCO
InChIInChI=1S/C16H22BrNO3/c17-13-4-1-7-15(12-13)21-11-8-16(20)18-9-2-5-14(18)6-3-10-19/h1,4,7,12,14,19H,2-3,5-6,8-11H2
InChIKeyZQYZNHYXQYDDJU-UHFFFAOYSA-N
MW356.26 g/mol
LogP2.98
Rot. Bonds7

About 3-(3-bromophenoxy)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one

3-(3-bromophenoxy)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 62468269) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is 3-(3-bromophenoxy)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-bromophenoxy)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
PubChem CID62468269
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name3-(3-bromophenoxy)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCOc1cccc(Br)c1)N1CCCC1CCCO
InChIInChI=1S/C16H22BrNO3/c17-13-4-1-7-15(12-13)21-11-8-16(20)18-9-2-5-14(18)6-3-10-19/h1,4,7,12,14,19H,2-3,5-6,8-11H2
InChIKeyZQYZNHYXQYDDJU-UHFFFAOYSA-N
XLogP2.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3-bromophenoxy)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-bromophenoxy)butan-1-one;hydrochloride
CID 119632862
1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 80676124
1-[2-(bromomethyl)pyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 80678341
3-(3-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 60629350
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-methoxypropan-1-one
CID 62589501
1-[3-(3-bromophenoxy)propanoyl]piperidine-4-carboxylic acid
CID 43238981
4-(3-bromophenoxy)-1-pyrrolidin-1-ylbutan-1-one
CID 112760327
4-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 66262104
1-(3-bromophenyl)-3-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
CID 62612826
1-[1-[2-(3-bromophenoxy)ethyl]pyrrolidin-2-yl]propan-2-one
CID 79547047
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-phenylethanone
CID 62469494
(3,5-dibromophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 103932935

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenoxy)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-bromophenoxy)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one (CID 62468269) is 3-(3-bromophenoxy)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-bromophenoxy)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-bromophenoxy)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one is O=C(CCOc1cccc(Br)c1)N1CCCC1CCCO.
What is the InChIKey of 3-(3-bromophenoxy)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is ZQYZNHYXQYDDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c17-13-4-1-7-15(12-13)21-11-8-16(20)18-9-2-5-14(18)6-3-10-19/h1,4,7,12,14,19H,2-3,5-6,8-11H2.
What are the key properties of 3-(3-bromophenoxy)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one?
3-(3-bromophenoxy)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 356.26 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenoxy)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 62468269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).