1-[5-bromo-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]phenyl]ethanone

C16H23BrN2O — CID 82966904

IUPAC1-[5-bromo-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]phenyl]ethanone
SMILESCCN1CCCC1CN(C)c1ccc(Br)cc1C(C)=O
InChIInChI=1S/C16H23BrN2O/c1-4-19-9-5-6-14(19)11-18(3)16-8-7-13(17)10-15(16)12(2)20/h7-8,10,14H,4-6,9,11H2,1-3H3
InChIKeyFMXFKGLPTNCGGQ-UHFFFAOYSA-N
MW339.28 g/mol
LogP3.57
Rot. Bonds5

About 1-[5-bromo-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]phenyl]ethanone

1-[5-bromo-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]phenyl]ethanone (PubChem CID 82966904) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 1-[5-bromo-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]phenyl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]phenyl]ethanone
PubChem CID82966904
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name1-[5-bromo-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]phenyl]ethanone
SMILESCCN1CCCC1CN(C)c1ccc(Br)cc1C(C)=O
InChIInChI=1S/C16H23BrN2O/c1-4-19-9-5-6-14(19)11-18(3)16-8-7-13(17)10-15(16)12(2)20/h7-8,10,14H,4-6,9,11H2,1-3H3
InChIKeyFMXFKGLPTNCGGQ-UHFFFAOYSA-N
XLogP3.57
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-bromo-2-[cyclohexylmethyl(methyl)amino]phenyl]ethanone
CID 82967364
1-[2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]phenyl]propan-1-one
CID 115994648
5-bromo-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzenecarbothioamide
CID 114891907
4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluoro-N-methylbenzamide
CID 79319793
5-chloro-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 79309720
1-[5-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]furan-2-yl]ethanone
CID 104651800
4-(chloromethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N,2-dimethylaniline
CID 79319977
1-[5-bromo-2-[methyl(propyl)amino]phenyl]ethanone
CID 82967352
3-amino-4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-N-methylbenzamide
CID 82992382
[4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-fluorophenyl]methanol
CID 79319283
2-amino-5-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-4-fluorobenzamide
CID 79309783
3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylpyridin-4-amine
CID 104778534

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]phenyl]ethanone?
The IUPAC name of 1-[5-bromo-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]phenyl]ethanone (CID 82966904) is 1-[5-bromo-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]phenyl]ethanone.
What is the SMILES notation for 1-[5-bromo-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]phenyl]ethanone?
The canonical SMILES for 1-[5-bromo-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]phenyl]ethanone is CCN1CCCC1CN(C)c1ccc(Br)cc1C(C)=O.
What is the InChIKey of 1-[5-bromo-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]phenyl]ethanone?
The InChIKey is FMXFKGLPTNCGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-4-19-9-5-6-14(19)11-18(3)16-8-7-13(17)10-15(16)12(2)20/h7-8,10,14H,4-6,9,11H2,1-3H3.
What are the key properties of 1-[5-bromo-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]phenyl]ethanone?
1-[5-bromo-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]phenyl]ethanone has a molecular weight of 339.28 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]phenyl]ethanone is sourced from PubChem (CID 82966904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).