1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-(furan-2-yl)propan-1-one

C13H18ClNO3 — CID 81212458

IUPAC1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-(furan-2-yl)propan-1-one
SMILESCC1COC(CCl)CN1C(=O)CCc1ccco1
InChIInChI=1S/C13H18ClNO3/c1-10-9-18-12(7-14)8-15(10)13(16)5-4-11-3-2-6-17-11/h2-3,6,10,12H,4-5,7-9H2,1H3
InChIKeyULEZSAPBCOMBFG-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.07
Rot. Bonds4

About 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-(furan-2-yl)propan-1-one

1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-(furan-2-yl)propan-1-one (PubChem CID 81212458) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-(furan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-(furan-2-yl)propan-1-one
PubChem CID81212458
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-(furan-2-yl)propan-1-one
SMILESCC1COC(CCl)CN1C(=O)CCc1ccco1
InChIInChI=1S/C13H18ClNO3/c1-10-9-18-12(7-14)8-15(10)13(16)5-4-11-3-2-6-17-11/h2-3,6,10,12H,4-5,7-9H2,1H3
InChIKeyULEZSAPBCOMBFG-UHFFFAOYSA-N
XLogP2.07
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(chloromethyl)-5-methylmorpholin-4-yl]-(furan-2-yl)methanone
CID 81212054
1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-2-(2-methoxyphenyl)ethanone
CID 81212369
1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-cyclopentylpropan-1-one
CID 81212550
[2-(chloromethyl)-5-methylmorpholin-4-yl]-(2-hydroxyphenyl)methanone
CID 81211637
1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-methylbutan-1-one
CID 81211802
[2-(aminomethyl)-5-methylmorpholin-4-yl]-(furan-2-yl)methanone
CID 81212515
3-(2-chlorophenoxy)-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]propan-1-one
CID 81196288
(2R,3R)-1-[3-(furan-2-yl)propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116502
1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-(oxan-2-yl)propan-1-one
CID 81211564
4-amino-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-4-phenylbutan-1-one
CID 81194547
tert-butyl 4-[3-(furan-2-yl)propanoyl]-3-methylpiperazine-1-carboxylate
CID 56785244
1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-2-cyclobutylethanone
CID 103166687

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-(furan-2-yl)propan-1-one?
The IUPAC name of 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-(furan-2-yl)propan-1-one (CID 81212458) is 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-(furan-2-yl)propan-1-one.
What is the SMILES notation for 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-(furan-2-yl)propan-1-one?
The canonical SMILES for 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-(furan-2-yl)propan-1-one is CC1COC(CCl)CN1C(=O)CCc1ccco1.
What is the InChIKey of 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-(furan-2-yl)propan-1-one?
The InChIKey is ULEZSAPBCOMBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-10-9-18-12(7-14)8-15(10)13(16)5-4-11-3-2-6-17-11/h2-3,6,10,12H,4-5,7-9H2,1H3.
What are the key properties of 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-(furan-2-yl)propan-1-one?
1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-(furan-2-yl)propan-1-one has a molecular weight of 271.74 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-(furan-2-yl)propan-1-one is sourced from PubChem (CID 81212458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).