1-(3-bromophenyl)-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propan-1-one

C16H23BrN2O — CID 79313470

IUPAC1-(3-bromophenyl)-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propan-1-one
SMILESCN(CCC(=O)c1cccc(Br)c1)CC1CCCN1C
InChIInChI=1S/C16H23BrN2O/c1-18(12-15-7-4-9-19(15)2)10-8-16(20)13-5-3-6-14(17)11-13/h3,5-6,11,15H,4,7-10,12H2,1-2H3
InChIKeyHHMZXMQMJAFLJG-UHFFFAOYSA-N
MW339.28 g/mol
LogP3.05
Rot. Bonds6

About 1-(3-bromophenyl)-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propan-1-one

1-(3-bromophenyl)-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propan-1-one (PubChem CID 79313470) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propan-1-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propan-1-one
PubChem CID79313470
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name1-(3-bromophenyl)-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propan-1-one
SMILESCN(CCC(=O)c1cccc(Br)c1)CC1CCCN1C
InChIInChI=1S/C16H23BrN2O/c1-18(12-15-7-4-9-19(15)2)10-8-16(20)13-5-3-6-14(17)11-13/h3,5-6,11,15H,4,7-10,12H2,1-2H3
InChIKeyHHMZXMQMJAFLJG-UHFFFAOYSA-N
XLogP3.05
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromophenyl)-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethanone
CID 79319803
1-(4-bromophenyl)-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propan-1-one
CID 79312393
1-(3-bromophenyl)-3-[cyclobutylmethyl(methyl)amino]propan-1-one
CID 62862239
2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-1-(3-methylphenyl)ethanone
CID 79319620
1-(3-bromophenyl)-3-(4-methylazepan-1-yl)propan-1-one
CID 63624671
1-(3-bromophenyl)-3-[2-(dimethylamino)ethyl-methylamino]propan-1-one
CID 63700510
1-(3-bromophenyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone
CID 43227315
1-(3-bromophenyl)-2-(2-ethylpyrrolidin-1-yl)ethanone
CID 54886122
1-(2-bromophenyl)-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethanone
CID 79319708
1-(3-bromophenyl)-3-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
CID 62612826
1-(3-bromophenyl)-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propan-1-one
CID 62613793
1-(3-bromophenyl)-3-[2-(hydroxymethyl)azepan-1-yl]propan-1-one
CID 116638066

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propan-1-one?
The IUPAC name of 1-(3-bromophenyl)-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propan-1-one (CID 79313470) is 1-(3-bromophenyl)-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propan-1-one.
What is the SMILES notation for 1-(3-bromophenyl)-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propan-1-one?
The canonical SMILES for 1-(3-bromophenyl)-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propan-1-one is CN(CCC(=O)c1cccc(Br)c1)CC1CCCN1C.
What is the InChIKey of 1-(3-bromophenyl)-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propan-1-one?
The InChIKey is HHMZXMQMJAFLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-18(12-15-7-4-9-19(15)2)10-8-16(20)13-5-3-6-14(17)11-13/h3,5-6,11,15H,4,7-10,12H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propan-1-one?
1-(3-bromophenyl)-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propan-1-one has a molecular weight of 339.28 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propan-1-one is sourced from PubChem (CID 79313470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).