1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-2-cyclohexylethanone

C14H24BrNO — CID 102787745

IUPAC1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-2-cyclohexylethanone
SMILESCC1CCN(C(=O)CC2CCCCC2)C1CBr
InChIInChI=1S/C14H24BrNO/c1-11-7-8-16(13(11)10-15)14(17)9-12-5-3-2-4-6-12/h11-13H,2-10H2,1H3
InChIKeyQGOIBFQHASMHKE-UHFFFAOYSA-N
MW302.26 g/mol
LogP3.59
Rot. Bonds3

About 1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-2-cyclohexylethanone

1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-2-cyclohexylethanone (PubChem CID 102787745) has the molecular formula C14H24BrNO and a molecular weight of 302.26 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-2-cyclohexylethanone.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-2-cyclohexylethanone
PubChem CID102787745
Molecular FormulaC14H24BrNO
Molecular Weight302.26 g/mol
Exact Mass301.10
IUPAC Name1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-2-cyclohexylethanone
SMILESCC1CCN(C(=O)CC2CCCCC2)C1CBr
InChIInChI=1S/C14H24BrNO/c1-11-7-8-16(13(11)10-15)14(17)9-12-5-3-2-4-6-12/h11-13H,2-10H2,1H3
InChIKeyQGOIBFQHASMHKE-UHFFFAOYSA-N
XLogP3.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 53.59
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

1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-cyclopentylethanone
CID 95357695
1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 102787949
1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 102788139
2-(azetidin-3-yl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 102780602
1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-2-cycloheptylethanone
CID 114459047
2-cycloheptyl-1-(2,3-dimethylpiperazin-1-yl)ethanone
CID 120572103
2-cycloheptyl-1-(2,3-dimethylpiperazin-1-yl)ethanone;hydrochloride
CID 120572102
1-(3-chloro-4-methylpiperidin-1-yl)-2-cyclopentylethanone
CID 102961260
1-[1-(2-cycloheptylacetyl)azepan-2-yl]propan-2-one
CID 114457934
1-[1-(2-cyclohexylacetyl)azepan-2-yl]propan-2-one
CID 79552906
1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 102787961
2-(cyclopropylmethylamino)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 102780606

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-2-cyclohexylethanone?
The IUPAC name of 1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-2-cyclohexylethanone (CID 102787745) is 1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-2-cyclohexylethanone.
What is the SMILES notation for 1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-2-cyclohexylethanone?
The canonical SMILES for 1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-2-cyclohexylethanone is CC1CCN(C(=O)CC2CCCCC2)C1CBr.
What is the InChIKey of 1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-2-cyclohexylethanone?
The InChIKey is QGOIBFQHASMHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrNO/c1-11-7-8-16(13(11)10-15)14(17)9-12-5-3-2-4-6-12/h11-13H,2-10H2,1H3.
What are the key properties of 1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-2-cyclohexylethanone?
1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-2-cyclohexylethanone has a molecular weight of 302.26 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-2-cyclohexylethanone is sourced from PubChem (CID 102787745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).