1-[4-[4-(2-bromoethyl)morpholin-2-yl]phenyl]ethanone

C14H18BrNO2 — CID 57221031

IUPAC1-[4-[4-(2-bromoethyl)morpholin-2-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(C2CN(CCBr)CCO2)cc1
InChIInChI=1S/C14H18BrNO2/c1-11(17)12-2-4-13(5-3-12)14-10-16(7-6-15)8-9-18-14/h2-5,14H,6-10H2,1H3
InChIKeyXXBSMMHFDFRICP-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.66
Rot. Bonds4

About 1-[4-[4-(2-bromoethyl)morpholin-2-yl]phenyl]ethanone

1-[4-[4-(2-bromoethyl)morpholin-2-yl]phenyl]ethanone (PubChem CID 57221031) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 1-[4-[4-(2-bromoethyl)morpholin-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(2-bromoethyl)morpholin-2-yl]phenyl]ethanone
PubChem CID57221031
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name1-[4-[4-(2-bromoethyl)morpholin-2-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(C2CN(CCBr)CCO2)cc1
InChIInChI=1S/C14H18BrNO2/c1-11(17)12-2-4-13(5-3-12)14-10-16(7-6-15)8-9-18-14/h2-5,14H,6-10H2,1H3
InChIKeyXXBSMMHFDFRICP-UHFFFAOYSA-N
XLogP2.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-bromoethyl)morpholin-2-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-(2-bromoethyl)morpholin-2-yl]phenyl]ethanone (CID 57221031) is 1-[4-[4-(2-bromoethyl)morpholin-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(2-bromoethyl)morpholin-2-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-(2-bromoethyl)morpholin-2-yl]phenyl]ethanone is CC(=O)c1ccc(C2CN(CCBr)CCO2)cc1.
What is the InChIKey of 1-[4-[4-(2-bromoethyl)morpholin-2-yl]phenyl]ethanone?
The InChIKey is XXBSMMHFDFRICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-11(17)12-2-4-13(5-3-12)14-10-16(7-6-15)8-9-18-14/h2-5,14H,6-10H2,1H3.
What are the key properties of 1-[4-[4-(2-bromoethyl)morpholin-2-yl]phenyl]ethanone?
1-[4-[4-(2-bromoethyl)morpholin-2-yl]phenyl]ethanone has a molecular weight of 312.21 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-bromoethyl)morpholin-2-yl]phenyl]ethanone is sourced from PubChem (CID 57221031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).