(5-bromo-3-pyridinyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride

C12H18BrCl2N3O — CID 119541646

IUPAC(5-bromo-3-pyridinyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
SMILESCNCC1CCN(C(=O)c2cncc(Br)c2)C1.Cl.Cl
InChIInChI=1S/C12H16BrN3O.2ClH/c1-14-5-9-2-3-16(8-9)12(17)10-4-11(13)7-15-6-10;;/h4,6-7,9,14H,2-3,5,8H2,1H3;2*1H
InChIKeyQANVOCWLURNMSQ-UHFFFAOYSA-N
MW371.11 g/mol
LogP2.37
Rot. Bonds3

About (5-bromo-3-pyridinyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride

(5-bromo-3-pyridinyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride (PubChem CID 119541646) has the molecular formula C12H18BrCl2N3O and a molecular weight of 371.11 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
PubChem CID119541646
Molecular FormulaC12H18BrCl2N3O
Molecular Weight371.11 g/mol
Exact Mass369.00
IUPAC Name(5-bromo-3-pyridinyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
SMILESCNCC1CCN(C(=O)c2cncc(Br)c2)C1.Cl.Cl
InChIInChI=1S/C12H16BrN3O.2ClH/c1-14-5-9-2-3-16(8-9)12(17)10-4-11(13)7-15-6-10;;/h4,6-7,9,14H,2-3,5,8H2,1H3;2*1H
InChIKeyQANVOCWLURNMSQ-UHFFFAOYSA-N
XLogP2.37
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.11
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-bromo-3-pyridinyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64598733
(5-bromo-3-pyridinyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422045
(5-bromo-2-pyridinyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119540200
(4-bromothiophen-2-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119538654
[3-(2-aminoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride
CID 120727734
(5-bromo-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone
CID 23907944
methyl 2-[1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 86264281
(5-bromo-3-pyridinyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90586983
(4-bromo-1H-pyrrol-2-yl)-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 95376910
(5-iodothiophen-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119539259
(3-fluoro-5-methylphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119538422
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-propylphenyl)methanone;hydrochloride
CID 119541577

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride?
The IUPAC name of (5-bromo-3-pyridinyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride (CID 119541646) is (5-bromo-3-pyridinyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (5-bromo-3-pyridinyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (5-bromo-3-pyridinyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride is CNCC1CCN(C(=O)c2cncc(Br)c2)C1.Cl.Cl.
What is the InChIKey of (5-bromo-3-pyridinyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride?
The InChIKey is QANVOCWLURNMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O.2ClH/c1-14-5-9-2-3-16(8-9)12(17)10-4-11(13)7-15-6-10;;/h4,6-7,9,14H,2-3,5,8H2,1H3;2*1H.
What are the key properties of (5-bromo-3-pyridinyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride?
(5-bromo-3-pyridinyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride has a molecular weight of 371.11 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119541646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).