1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-2-cycloheptylethanone

C15H26BrNO2 — CID 114459047

IUPAC1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-2-cycloheptylethanone
SMILESCC1COC(CBr)CN1C(=O)CC1CCCCCC1
InChIInChI=1S/C15H26BrNO2/c1-12-11-19-14(9-16)10-17(12)15(18)8-13-6-4-2-3-5-7-13/h12-14H,2-11H2,1H3
InChIKeyXRMXBOXPQKOKPM-UHFFFAOYSA-N
MW332.28 g/mol
LogP3.36
Rot. Bonds3

About 1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-2-cycloheptylethanone

1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-2-cycloheptylethanone (PubChem CID 114459047) has the molecular formula C15H26BrNO2 and a molecular weight of 332.28 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-2-cycloheptylethanone.

Molecular Properties

Compound Name1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-2-cycloheptylethanone
PubChem CID114459047
Molecular FormulaC15H26BrNO2
Molecular Weight332.28 g/mol
Exact Mass331.11
IUPAC Name1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-2-cycloheptylethanone
SMILESCC1COC(CBr)CN1C(=O)CC1CCCCCC1
InChIInChI=1S/C15H26BrNO2/c1-12-11-19-14(9-16)10-17(12)15(18)8-13-6-4-2-3-5-7-13/h12-14H,2-11H2,1H3
InChIKeyXRMXBOXPQKOKPM-UHFFFAOYSA-N
XLogP3.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 53.36
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-[2-(chloromethyl)-5-methylmorpholin-4-yl]-2-cyclohexylethanone
CID 81212285
1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-2-cyclobutylethanone
CID 103166687
2-cyclopentyl-1-[(2S,5S)-2,5-dimethylmorpholin-4-yl]ethanone
CID 95157279
1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-2-(3-ethoxycyclobutyl)ethanone
CID 103166689
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(thian-2-yl)methanone
CID 81212078
2-(2-aminocyclohexyl)-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone
CID 81213064
1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-(oxan-2-yl)ethanone
CID 81208543
1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-cyclopentylpropan-1-one
CID 81212550
tert-butyl (2S,5S)-2-(bromomethyl)-5-methylmorpholine-4-carboxylate
CID 146665221
2-(bromomethyl)-4-cycloheptyl-5-methylmorpholine
CID 82936148
1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-2-cyclohexylethanone
CID 102787745
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-butylcyclohexyl)methanone
CID 81213915

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-2-cycloheptylethanone?
The IUPAC name of 1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-2-cycloheptylethanone (CID 114459047) is 1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-2-cycloheptylethanone.
What is the SMILES notation for 1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-2-cycloheptylethanone?
The canonical SMILES for 1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-2-cycloheptylethanone is CC1COC(CBr)CN1C(=O)CC1CCCCCC1.
What is the InChIKey of 1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-2-cycloheptylethanone?
The InChIKey is XRMXBOXPQKOKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BrNO2/c1-12-11-19-14(9-16)10-17(12)15(18)8-13-6-4-2-3-5-7-13/h12-14H,2-11H2,1H3.
What are the key properties of 1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-2-cycloheptylethanone?
1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-2-cycloheptylethanone has a molecular weight of 332.28 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-2-cycloheptylethanone is sourced from PubChem (CID 114459047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).