1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one

C16H22BrNO2 — CID 80676124

IUPAC1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one
SMILESO=C(CCOc1ccccc1)N1CCCC1CCCBr
InChIInChI=1S/C16H22BrNO2/c17-11-4-6-14-7-5-12-18(14)16(19)10-13-20-15-8-2-1-3-9-15/h1-3,8-9,14H,4-7,10-13H2
InChIKeyCKSQTPWNOLIFED-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.62
Rot. Bonds7

About 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one

1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one (PubChem CID 80676124) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one.

Molecular Properties

Compound Name1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one
PubChem CID80676124
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one
SMILESO=C(CCOc1ccccc1)N1CCCC1CCCBr
InChIInChI=1S/C16H22BrNO2/c17-11-4-6-14-7-5-12-18(14)16(19)10-13-20-15-8-2-1-3-9-15/h1-3,8-9,14H,4-7,10-13H2
InChIKeyCKSQTPWNOLIFED-UHFFFAOYSA-N
XLogP3.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.62
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

3-phenoxy-1-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]propan-1-one
CID 124959275
3-(3-bromophenoxy)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
CID 62468269
1-[2-(2-aminoethyl)piperidin-1-yl]-4-phenoxybutan-1-one
CID 82354475
1-(2-ethylpiperidin-1-yl)-4-phenoxybutan-1-one
CID 2914939
1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 80676066
1-[2-(bromomethyl)pyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 80678341
1-[2-(3-chloropropyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 63395803
1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-cyclohexylpropan-1-one
CID 80675414
2-(2-phenoxyethoxy)-1-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 94820338
1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 80676752
1-(3-phenoxypropanoyl)azepane-2-carboxylic acid
CID 64559753
1-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 63395853

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one?
The IUPAC name of 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one (CID 80676124) is 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one.
What is the SMILES notation for 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one?
The canonical SMILES for 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one is O=C(CCOc1ccccc1)N1CCCC1CCCBr.
What is the InChIKey of 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one?
The InChIKey is CKSQTPWNOLIFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c17-11-4-6-14-7-5-12-18(14)16(19)10-13-20-15-8-2-1-3-9-15/h1-3,8-9,14H,4-7,10-13H2.
What are the key properties of 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one?
1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one has a molecular weight of 340.26 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one is sourced from PubChem (CID 80676124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).