2-bromo-1-(2-phenylmorpholin-4-yl)butan-1-one

C14H18BrNO2 — CID 62855050

IUPAC2-bromo-1-(2-phenylmorpholin-4-yl)butan-1-one
SMILESCCC(Br)C(=O)N1CCOC(c2ccccc2)C1
InChIInChI=1S/C14H18BrNO2/c1-2-12(15)14(17)16-8-9-18-13(10-16)11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3
InChIKeyDKZJVFZAGOQHQI-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.76
Rot. Bonds3

About 2-bromo-1-(2-phenylmorpholin-4-yl)butan-1-one

2-bromo-1-(2-phenylmorpholin-4-yl)butan-1-one (PubChem CID 62855050) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-bromo-1-(2-phenylmorpholin-4-yl)butan-1-one.

Molecular Properties

Compound Name2-bromo-1-(2-phenylmorpholin-4-yl)butan-1-one
PubChem CID62855050
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name2-bromo-1-(2-phenylmorpholin-4-yl)butan-1-one
SMILESCCC(Br)C(=O)N1CCOC(c2ccccc2)C1
InChIInChI=1S/C14H18BrNO2/c1-2-12(15)14(17)16-8-9-18-13(10-16)11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3
InChIKeyDKZJVFZAGOQHQI-UHFFFAOYSA-N
XLogP2.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.76
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

(2S)-2-amino-1-(2-phenylmorpholin-4-yl)hexan-1-one
CID 103831208
2-amino-3-methoxy-1-(2-phenylmorpholin-4-yl)propan-1-one;hydrochloride
CID 120984965
2-amino-2-phenyl-1-(2-phenylmorpholin-4-yl)ethanone;hydrochloride
CID 119278824
1-[2-(4-chlorophenyl)morpholin-4-yl]-2-ethylbutan-1-one
CID 110327064
(2S)-1-[(2R)-2-phenylmorpholin-4-yl]-2-thiomorpholin-4-ylpropan-1-one
CID 124588141
N-[(2S)-1-oxo-1-(2-phenylmorpholin-4-yl)propan-2-yl]butane-1-sulfonamide
CID 110348267
2-bromo-1-[2-(4-fluorophenyl)morpholin-4-yl]propan-1-one
CID 107904527
morpholin-4-yl-(2-phenylmorpholin-4-yl)methanone
CID 110291317
2-(aminomethyl)-2-ethyl-1-(2-phenylmorpholin-4-yl)butan-1-one
CID 115432162
2-(cyclopentylamino)-1-(2-phenylmorpholin-4-yl)ethanone
CID 60963934
1-(2-phenylmorpholin-4-yl)but-2-en-1-one
CID 112727078
3-amino-1-(2-phenylmorpholin-4-yl)propan-1-one;hydrochloride
CID 119278810

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-phenylmorpholin-4-yl)butan-1-one?
The IUPAC name of 2-bromo-1-(2-phenylmorpholin-4-yl)butan-1-one (CID 62855050) is 2-bromo-1-(2-phenylmorpholin-4-yl)butan-1-one.
What is the SMILES notation for 2-bromo-1-(2-phenylmorpholin-4-yl)butan-1-one?
The canonical SMILES for 2-bromo-1-(2-phenylmorpholin-4-yl)butan-1-one is CCC(Br)C(=O)N1CCOC(c2ccccc2)C1.
What is the InChIKey of 2-bromo-1-(2-phenylmorpholin-4-yl)butan-1-one?
The InChIKey is DKZJVFZAGOQHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-2-12(15)14(17)16-8-9-18-13(10-16)11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3.
What are the key properties of 2-bromo-1-(2-phenylmorpholin-4-yl)butan-1-one?
2-bromo-1-(2-phenylmorpholin-4-yl)butan-1-one has a molecular weight of 312.21 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-phenylmorpholin-4-yl)butan-1-one is sourced from PubChem (CID 62855050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).