[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-butylcyclohexyl)methanone

C17H30BrNO2 — CID 81213915

IUPAC[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-butylcyclohexyl)methanone
SMILESCCCCC1CCC(C(=O)N2CC(CBr)OCC2C)CC1
InChIInChI=1S/C17H30BrNO2/c1-3-4-5-14-6-8-15(9-7-14)17(20)19-11-16(10-18)21-12-13(19)2/h13-16H,3-12H2,1-2H3
InChIKeyWSELCDDJMAYYGO-UHFFFAOYSA-N
MW360.34 g/mol
LogP3.99
Rot. Bonds5

About [2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-butylcyclohexyl)methanone

[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-butylcyclohexyl)methanone (PubChem CID 81213915) has the molecular formula C17H30BrNO2 and a molecular weight of 360.34 g/mol. Its IUPAC name is [2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-butylcyclohexyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-butylcyclohexyl)methanone
PubChem CID81213915
Molecular FormulaC17H30BrNO2
Molecular Weight360.34 g/mol
Exact Mass359.15
IUPAC Name[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-butylcyclohexyl)methanone
SMILESCCCCC1CCC(C(=O)N2CC(CBr)OCC2C)CC1
InChIInChI=1S/C17H30BrNO2/c1-3-4-5-14-6-8-15(9-7-14)17(20)19-11-16(10-18)21-12-13(19)2/h13-16H,3-12H2,1-2H3
InChIKeyWSELCDDJMAYYGO-UHFFFAOYSA-N
XLogP3.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 53.99
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

[2-(bromomethyl)-5-methylmorpholin-4-yl]-(2,3-dihydro-1H-inden-2-yl)methanone
CID 106894223
[2-(bromomethyl)azepan-1-yl]-(4-butylcyclohexyl)methanone
CID 116639412
tert-butyl (2S,5S)-2-(bromomethyl)-5-methylmorpholine-4-carboxylate
CID 146665221
[2-(chloromethyl)-5-methylmorpholin-4-yl]-cyclohexylmethanone
CID 81211556
1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-2-cycloheptylethanone
CID 114459047
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(thian-2-yl)methanone
CID 81212078
(4-butylcyclohexyl)-[2-(chloromethyl)-6-methylmorpholin-4-yl]methanone
CID 102937329
2-(bromomethyl)-4-heptyl-5-methylmorpholine
CID 81209581
1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]hexan-1-one
CID 81208152
1-(4-butylcyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 43184481
(4-butylcyclohexyl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 66210339
1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-2-(3-ethoxycyclobutyl)ethanone
CID 103166689

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-butylcyclohexyl)methanone?
The IUPAC name of [2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-butylcyclohexyl)methanone (CID 81213915) is [2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-butylcyclohexyl)methanone.
What is the SMILES notation for [2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-butylcyclohexyl)methanone?
The canonical SMILES for [2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-butylcyclohexyl)methanone is CCCCC1CCC(C(=O)N2CC(CBr)OCC2C)CC1.
What is the InChIKey of [2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-butylcyclohexyl)methanone?
The InChIKey is WSELCDDJMAYYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30BrNO2/c1-3-4-5-14-6-8-15(9-7-14)17(20)19-11-16(10-18)21-12-13(19)2/h13-16H,3-12H2,1-2H3.
What are the key properties of [2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-butylcyclohexyl)methanone?
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-butylcyclohexyl)methanone has a molecular weight of 360.34 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-butylcyclohexyl)methanone is sourced from PubChem (CID 81213915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).