1-[2-(chloromethyl)-6-methylmorpholin-4-yl]-4-phenylbutan-1-one

C16H22ClNO2 — CID 102937338

IUPAC1-[2-(chloromethyl)-6-methylmorpholin-4-yl]-4-phenylbutan-1-one
SMILESCC1CN(C(=O)CCCc2ccccc2)CC(CCl)O1
InChIInChI=1S/C16H22ClNO2/c1-13-11-18(12-15(10-17)20-13)16(19)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-12H2,1H3
InChIKeyLBNFUZBULFTYGF-UHFFFAOYSA-N
MW295.81 g/mol
LogP2.86
Rot. Bonds5

About 1-[2-(chloromethyl)-6-methylmorpholin-4-yl]-4-phenylbutan-1-one

1-[2-(chloromethyl)-6-methylmorpholin-4-yl]-4-phenylbutan-1-one (PubChem CID 102937338) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-6-methylmorpholin-4-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[2-(chloromethyl)-6-methylmorpholin-4-yl]-4-phenylbutan-1-one
PubChem CID102937338
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name1-[2-(chloromethyl)-6-methylmorpholin-4-yl]-4-phenylbutan-1-one
SMILESCC1CN(C(=O)CCCc2ccccc2)CC(CCl)O1
InChIInChI=1S/C16H22ClNO2/c1-13-11-18(12-15(10-17)20-13)16(19)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-12H2,1H3
InChIKeyLBNFUZBULFTYGF-UHFFFAOYSA-N
XLogP2.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 52.86
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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-phenylbutan-1-one
CID 807657
1-[2-(chloromethyl)morpholin-4-yl]-4-phenylbutan-1-one
CID 81210940
[2-(chloromethyl)-6-methylmorpholin-4-yl]-(furan-2-yl)methanone
CID 102937304
1-(3-aminoazetidin-1-yl)-4-phenylbutan-1-one
CID 63753831
1-(4-chloro-3-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 114683070
5-hydroxy-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]pentan-1-one
CID 102938984
1-[2-(chloromethyl)-6-methylmorpholin-4-yl]-2-thiophen-2-ylethanone
CID 102937552
1-(2-methyl-6-phenylmorpholin-4-yl)-4-(2-phenylethoxy)butan-1-one
CID 47914931
1-[2-(chloromethyl)-6-methylmorpholin-4-yl]-4,4,4-trifluorobutan-1-one
CID 102937571
(5-chlorofuran-2-yl)-[2-(chloromethyl)-6-methylmorpholin-4-yl]methanone
CID 106690235
1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]hexan-1-one
CID 102934611
1-(4-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 1122148

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-6-methylmorpholin-4-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[2-(chloromethyl)-6-methylmorpholin-4-yl]-4-phenylbutan-1-one (CID 102937338) is 1-[2-(chloromethyl)-6-methylmorpholin-4-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[2-(chloromethyl)-6-methylmorpholin-4-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[2-(chloromethyl)-6-methylmorpholin-4-yl]-4-phenylbutan-1-one is CC1CN(C(=O)CCCc2ccccc2)CC(CCl)O1.
What is the InChIKey of 1-[2-(chloromethyl)-6-methylmorpholin-4-yl]-4-phenylbutan-1-one?
The InChIKey is LBNFUZBULFTYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-13-11-18(12-15(10-17)20-13)16(19)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-12H2,1H3.
What are the key properties of 1-[2-(chloromethyl)-6-methylmorpholin-4-yl]-4-phenylbutan-1-one?
1-[2-(chloromethyl)-6-methylmorpholin-4-yl]-4-phenylbutan-1-one has a molecular weight of 295.81 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-6-methylmorpholin-4-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 102937338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).