3-(3-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one

C15H21BrN2O — CID 119540605

IUPAC3-(3-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
SMILESCNCC1CCN(C(=O)CCc2cccc(Br)c2)C1
InChIInChI=1S/C15H21BrN2O/c1-17-10-13-7-8-18(11-13)15(19)6-5-12-3-2-4-14(16)9-12/h2-4,9,13,17H,5-8,10-11H2,1H3
InChIKeyNPOPIDQADQEXHG-UHFFFAOYSA-N
MW325.25 g/mol
LogP2.45
Rot. Bonds5

About 3-(3-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one

3-(3-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 119540605) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID119540605
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name3-(3-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
SMILESCNCC1CCN(C(=O)CCc2cccc(Br)c2)C1
InChIInChI=1S/C15H21BrN2O/c1-17-10-13-7-8-18(11-13)15(19)6-5-12-3-2-4-14(16)9-12/h2-4,9,13,17H,5-8,10-11H2,1H3
InChIKeyNPOPIDQADQEXHG-UHFFFAOYSA-N
XLogP2.45
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119541459
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119260619
3-(3-bromophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119539674
3-(3-bromophenyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119623707
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 55168474
3-(3-bromophenyl)-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one
CID 124670153
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 63263153
[(1R,2R)-2-(3-bromophenyl)cyclopropyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124779684
4-(3-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119544947
1-[3-(methylaminomethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 78981202
2-(3-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119538365
2-(4-bromo-2-methylphenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119539427

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one (CID 119540605) is 3-(3-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one is CNCC1CCN(C(=O)CCc2cccc(Br)c2)C1.
What is the InChIKey of 3-(3-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is NPOPIDQADQEXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O/c1-17-10-13-7-8-18(11-13)15(19)6-5-12-3-2-4-14(16)9-12/h2-4,9,13,17H,5-8,10-11H2,1H3.
What are the key properties of 3-(3-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
3-(3-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 325.25 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 119540605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).