2-bromo-1-[2-chloro-5-[(dimethylamino)methyl]phenyl]ethanone

C11H13BrClNO — CID 122480246

IUPAC2-bromo-1-[2-chloro-5-[(dimethylamino)methyl]phenyl]ethanone
SMILESCN(C)Cc1ccc(Cl)c(C(=O)CBr)c1
InChIInChI=1S/C11H13BrClNO/c1-14(2)7-8-3-4-10(13)9(5-8)11(15)6-12/h3-5H,6-7H2,1-2H3
InChIKeyXFWHJIRBUFLSAG-UHFFFAOYSA-N
MW290.59 g/mol
LogP2.98
Rot. Bonds4

About 2-bromo-1-[2-chloro-5-[(dimethylamino)methyl]phenyl]ethanone

2-bromo-1-[2-chloro-5-[(dimethylamino)methyl]phenyl]ethanone (PubChem CID 122480246) has the molecular formula C11H13BrClNO and a molecular weight of 290.59 g/mol. Its IUPAC name is 2-bromo-1-[2-chloro-5-[(dimethylamino)methyl]phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[2-chloro-5-[(dimethylamino)methyl]phenyl]ethanone
PubChem CID122480246
Molecular FormulaC11H13BrClNO
Molecular Weight290.59 g/mol
Exact Mass288.99
IUPAC Name2-bromo-1-[2-chloro-5-[(dimethylamino)methyl]phenyl]ethanone
SMILESCN(C)Cc1ccc(Cl)c(C(=O)CBr)c1
InChIInChI=1S/C11H13BrClNO/c1-14(2)7-8-3-4-10(13)9(5-8)11(15)6-12/h3-5H,6-7H2,1-2H3
InChIKeyXFWHJIRBUFLSAG-UHFFFAOYSA-N
XLogP2.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.59
LogP ≤ 52.98
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

2-chloro-4-[(dimethylamino)methyl]phenol
CID 4289948
2-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]ethanone
CID 2783183
3-(2-bromoacetyl)-4-chloro-N-methylbenzenesulfonamide
CID 20527440
5-[(dimethylamino)methyl]-2-(methylamino)benzoic acid
CID 166940817
2-bromo-1-(2-bromo-3-chloro-5-methylphenyl)ethanone
CID 171032809
2-chloro-N-[(3,4-dichlorophenyl)methyl]-N-methylpropanamide
CID 43167904
2-bromo-1-(2-bromo-3,4-dichlorophenyl)ethanone
CID 171004805
1-(4-amino-2,5-dichlorophenyl)-2-bromoethanone
CID 171013966
2-bromo-1-(3,4-dichloro-2-hydroxyphenyl)ethanone
CID 54857524
2-bromo-1-(5-chloro-4-iodo-2-methylphenyl)ethanone
CID 171004733
2-bromo-N-[3-[(3,4-dichlorophenyl)methyl-methylamino]propyl]acetamide
CID 67442520
1-[5-(bromomethyl)-2-(iodomethyl)phenyl]propan-1-one
CID 89196705

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-chloro-5-[(dimethylamino)methyl]phenyl]ethanone?
The IUPAC name of 2-bromo-1-[2-chloro-5-[(dimethylamino)methyl]phenyl]ethanone (CID 122480246) is 2-bromo-1-[2-chloro-5-[(dimethylamino)methyl]phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[2-chloro-5-[(dimethylamino)methyl]phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[2-chloro-5-[(dimethylamino)methyl]phenyl]ethanone is CN(C)Cc1ccc(Cl)c(C(=O)CBr)c1.
What is the InChIKey of 2-bromo-1-[2-chloro-5-[(dimethylamino)methyl]phenyl]ethanone?
The InChIKey is XFWHJIRBUFLSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO/c1-14(2)7-8-3-4-10(13)9(5-8)11(15)6-12/h3-5H,6-7H2,1-2H3.
What are the key properties of 2-bromo-1-[2-chloro-5-[(dimethylamino)methyl]phenyl]ethanone?
2-bromo-1-[2-chloro-5-[(dimethylamino)methyl]phenyl]ethanone has a molecular weight of 290.59 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-chloro-5-[(dimethylamino)methyl]phenyl]ethanone is sourced from PubChem (CID 122480246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).