[2-(bromomethyl)morpholin-4-yl]-(3,5-dimethylphenyl)methanone

C14H18BrNO2 — CID 81210603

IUPAC[2-(bromomethyl)morpholin-4-yl]-(3,5-dimethylphenyl)methanone
SMILESCc1cc(C)cc(C(=O)N2CCOC(CBr)C2)c1
InChIInChI=1S/C14H18BrNO2/c1-10-5-11(2)7-12(6-10)14(17)16-3-4-18-13(8-15)9-16/h5-7,13H,3-4,8-9H2,1-2H3
InChIKeyZDCWKJFMCYSKPI-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.54
Rot. Bonds2

About [2-(bromomethyl)morpholin-4-yl]-(3,5-dimethylphenyl)methanone

[2-(bromomethyl)morpholin-4-yl]-(3,5-dimethylphenyl)methanone (PubChem CID 81210603) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is [2-(bromomethyl)morpholin-4-yl]-(3,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)morpholin-4-yl]-(3,5-dimethylphenyl)methanone
PubChem CID81210603
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name[2-(bromomethyl)morpholin-4-yl]-(3,5-dimethylphenyl)methanone
SMILESCc1cc(C)cc(C(=O)N2CCOC(CBr)C2)c1
InChIInChI=1S/C14H18BrNO2/c1-10-5-11(2)7-12(6-10)14(17)16-3-4-18-13(8-15)9-16/h5-7,13H,3-4,8-9H2,1-2H3
InChIKeyZDCWKJFMCYSKPI-UHFFFAOYSA-N
XLogP2.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.54
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

(3-bromo-5-chlorophenyl)-[2-(bromomethyl)morpholin-4-yl]methanone
CID 114018658
[2-(bromomethyl)morpholin-4-yl]-pyrimidin-5-ylmethanone
CID 102922742
[2-(bromomethyl)morpholin-4-yl]-(4-chlorophenyl)methanone
CID 81211077
[2-(bromomethyl)morpholin-4-yl]-(4-propan-2-ylphenyl)methanone
CID 81212043
[2-(bromomethyl)morpholin-4-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 81209568
[2-(bromomethyl)morpholin-4-yl]-[4-(dimethylamino)phenyl]methanone
CID 81211880
1,3-benzodioxol-5-yl-[2-(bromomethyl)morpholin-4-yl]methanone
CID 81211800
4-(3,5-dimethylbenzoyl)morpholine-2-carbonitrile
CID 78945545
[2-(bromomethyl)morpholin-4-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 81210605
[2-(aminomethyl)morpholin-4-yl]-(3-methyl-5-nitrophenyl)methanone
CID 114398165
3-[2-(bromomethyl)morpholine-4-carbonyl]benzonitrile
CID 81211073
[2-(bromomethyl)morpholin-4-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 81210351

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)morpholin-4-yl]-(3,5-dimethylphenyl)methanone?
The IUPAC name of [2-(bromomethyl)morpholin-4-yl]-(3,5-dimethylphenyl)methanone (CID 81210603) is [2-(bromomethyl)morpholin-4-yl]-(3,5-dimethylphenyl)methanone.
What is the SMILES notation for [2-(bromomethyl)morpholin-4-yl]-(3,5-dimethylphenyl)methanone?
The canonical SMILES for [2-(bromomethyl)morpholin-4-yl]-(3,5-dimethylphenyl)methanone is Cc1cc(C)cc(C(=O)N2CCOC(CBr)C2)c1.
What is the InChIKey of [2-(bromomethyl)morpholin-4-yl]-(3,5-dimethylphenyl)methanone?
The InChIKey is ZDCWKJFMCYSKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-10-5-11(2)7-12(6-10)14(17)16-3-4-18-13(8-15)9-16/h5-7,13H,3-4,8-9H2,1-2H3.
What are the key properties of [2-(bromomethyl)morpholin-4-yl]-(3,5-dimethylphenyl)methanone?
[2-(bromomethyl)morpholin-4-yl]-(3,5-dimethylphenyl)methanone has a molecular weight of 312.21 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)morpholin-4-yl]-(3,5-dimethylphenyl)methanone is sourced from PubChem (CID 81210603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).