1-(4-bromophenyl)-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propan-1-one

C16H23BrN2O — CID 79312393

IUPAC1-(4-bromophenyl)-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propan-1-one
SMILESCN(CCC(=O)c1ccc(Br)cc1)CC1CCCN1C
InChIInChI=1S/C16H23BrN2O/c1-18(12-15-4-3-10-19(15)2)11-9-16(20)13-5-7-14(17)8-6-13/h5-8,15H,3-4,9-12H2,1-2H3
InChIKeyQRGKGOAMULHXAS-UHFFFAOYSA-N
MW339.28 g/mol
LogP3.05
Rot. Bonds6

About 1-(4-bromophenyl)-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propan-1-one

1-(4-bromophenyl)-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propan-1-one (PubChem CID 79312393) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propan-1-one
PubChem CID79312393
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name1-(4-bromophenyl)-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propan-1-one
SMILESCN(CCC(=O)c1ccc(Br)cc1)CC1CCCN1C
InChIInChI=1S/C16H23BrN2O/c1-18(12-15-4-3-10-19(15)2)11-9-16(20)13-5-7-14(17)8-6-13/h5-8,15H,3-4,9-12H2,1-2H3
InChIKeyQRGKGOAMULHXAS-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)-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propan-1-one
CID 79313470
1-(4-bromophenyl)-3-[cyclopropylmethyl(methyl)amino]propan-1-one
CID 62612491
1-(4-iodophenyl)-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethanone
CID 79319202
1-(3-bromophenyl)-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethanone
CID 79319803
1-(4-bromophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]butan-1-one
CID 43229281
1-(4-bromophenyl)-3-[methyl(oxan-3-ylmethyl)amino]propan-1-one
CID 63712506
1-(2-bromophenyl)-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethanone
CID 79319708
1-(4-bromophenyl)-4-(2-ethylpyrrolidin-1-yl)butan-1-one
CID 54885784
2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-1-(1-methylpyrrol-3-yl)ethanone
CID 79319089
6-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]hexanoic acid
CID 79314027
ethyl 3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propanoate
CID 79314533
1-(4-bromophenyl)-3-[methyl-(2-methylcyclohexyl)amino]propan-1-one
CID 63483558

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propan-1-one?
The IUPAC name of 1-(4-bromophenyl)-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propan-1-one (CID 79312393) is 1-(4-bromophenyl)-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propan-1-one is CN(CCC(=O)c1ccc(Br)cc1)CC1CCCN1C.
What is the InChIKey of 1-(4-bromophenyl)-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propan-1-one?
The InChIKey is QRGKGOAMULHXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-18(12-15-4-3-10-19(15)2)11-9-16(20)13-5-7-14(17)8-6-13/h5-8,15H,3-4,9-12H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propan-1-one?
1-(4-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-(4-bromophenyl)-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propan-1-one is sourced from PubChem (CID 79312393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).