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

C16H28BrNO — CID 80675414

IUPAC1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-cyclohexylpropan-1-one
SMILESO=C(CCC1CCCCC1)N1CCCC1CCCBr
InChIInChI=1S/C16H28BrNO/c17-12-4-8-15-9-5-13-18(15)16(19)11-10-14-6-2-1-3-7-14/h14-15H,1-13H2
InChIKeyIHRUNJRQBGRUSL-UHFFFAOYSA-N
MW330.31 g/mol
LogP4.51
Rot. Bonds6

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

1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-cyclohexylpropan-1-one (PubChem CID 80675414) has the molecular formula C16H28BrNO and a molecular weight of 330.31 g/mol. Its IUPAC name is 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-cyclohexylpropan-1-one.

Molecular Properties

Compound Name1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-cyclohexylpropan-1-one
PubChem CID80675414
Molecular FormulaC16H28BrNO
Molecular Weight330.31 g/mol
Exact Mass329.14
IUPAC Name1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-cyclohexylpropan-1-one
SMILESO=C(CCC1CCCCC1)N1CCCC1CCCBr
InChIInChI=1S/C16H28BrNO/c17-12-4-8-15-9-5-13-18(15)16(19)11-10-14-6-2-1-3-7-14/h14-15H,1-13H2
InChIKeyIHRUNJRQBGRUSL-UHFFFAOYSA-N
XLogP4.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopentyl-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
CID 62469307
3-cyclohexyl-1-[(2R)-2-ethylpiperidin-1-yl]propan-1-one
CID 890408
[2-(3-bromopropyl)pyrrolidin-1-yl]-cyclopentylmethanone
CID 80676795
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-piperidin-4-ylpropan-1-one
CID 62479215
1-[2-(3-aminopropyl)pyrrolidin-1-yl]-2-cyclohexylethanone
CID 55241586
4-cyclopentyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119652276
1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 80676124
5-bromo-1-[2-(hydroxymethyl)piperidin-1-yl]pentan-1-one
CID 107908372
1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103310990
1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 80676066
1-[2-(2-hydroxyethyl)piperidin-1-yl]-3-piperidin-4-ylpropan-1-one
CID 55049095
1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 80676752

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-cyclohexylpropan-1-one?
The IUPAC name of 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-cyclohexylpropan-1-one (CID 80675414) is 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-cyclohexylpropan-1-one.
What is the SMILES notation for 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-cyclohexylpropan-1-one?
The canonical SMILES for 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-cyclohexylpropan-1-one is O=C(CCC1CCCCC1)N1CCCC1CCCBr.
What is the InChIKey of 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-cyclohexylpropan-1-one?
The InChIKey is IHRUNJRQBGRUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BrNO/c17-12-4-8-15-9-5-13-18(15)16(19)11-10-14-6-2-1-3-7-14/h14-15H,1-13H2.
What are the key properties of 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-cyclohexylpropan-1-one?
1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-cyclohexylpropan-1-one has a molecular weight of 330.31 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-cyclohexylpropan-1-one is sourced from PubChem (CID 80675414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).