(5-bromo-2-pyridinyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride

C12H18BrCl2N3O — CID 119540200

IUPAC(5-bromo-2-pyridinyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
SMILESCNCC1CCN(C(=O)c2ccc(Br)cn2)C1.Cl.Cl
InChIInChI=1S/C12H16BrN3O.2ClH/c1-14-6-9-4-5-16(8-9)12(17)11-3-2-10(13)7-15-11;;/h2-3,7,9,14H,4-6,8H2,1H3;2*1H
InChIKeyCNEOJNBGAITTOZ-UHFFFAOYSA-N
MW371.11 g/mol
LogP2.37
Rot. Bonds3

About (5-bromo-2-pyridinyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride

(5-bromo-2-pyridinyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride (PubChem CID 119540200) has the molecular formula C12H18BrCl2N3O and a molecular weight of 371.11 g/mol. Its IUPAC name is (5-bromo-2-pyridinyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(5-bromo-2-pyridinyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
PubChem CID119540200
Molecular FormulaC12H18BrCl2N3O
Molecular Weight371.11 g/mol
Exact Mass369.00
IUPAC Name(5-bromo-2-pyridinyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
SMILESCNCC1CCN(C(=O)c2ccc(Br)cn2)C1.Cl.Cl
InChIInChI=1S/C12H16BrN3O.2ClH/c1-14-6-9-4-5-16(8-9)12(17)11-3-2-10(13)7-15-11;;/h2-3,7,9,14H,4-6,8H2,1H3;2*1H
InChIKeyCNEOJNBGAITTOZ-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-2-pyridinyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119646070
[3-(methylaminomethyl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 63264092
(5-bromo-2-pyridinyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;dihydrochloride
CID 119623323
[3-(methylaminomethyl)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 63263187
(5-bromo-3-pyridinyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119541646
[3-(aminomethyl)piperidin-1-yl]-(5-bromo-2-pyridinyl)methanone
CID 62959741
(5-bromo-2-pyridinyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 63525317
[3-(2-aminoethyl)piperidin-1-yl]-(5-bromo-2-pyridinyl)methanone;dihydrochloride
CID 120727576
(5-bromo-2-pyridinyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 63249413
(5-bromo-2-pyridinyl)-[3-(2-chloroethyl)piperidin-1-yl]methanone
CID 63396142
6-[4-(methylaminomethyl)piperidine-1-carbonyl]pyridine-3-carbonitrile
CID 63724415
(4-bromothiophen-2-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119538654

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-pyridinyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride?
The IUPAC name of (5-bromo-2-pyridinyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride (CID 119540200) is (5-bromo-2-pyridinyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (5-bromo-2-pyridinyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (5-bromo-2-pyridinyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride is CNCC1CCN(C(=O)c2ccc(Br)cn2)C1.Cl.Cl.
What is the InChIKey of (5-bromo-2-pyridinyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride?
The InChIKey is CNEOJNBGAITTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O.2ClH/c1-14-6-9-4-5-16(8-9)12(17)11-3-2-10(13)7-15-11;;/h2-3,7,9,14H,4-6,8H2,1H3;2*1H.
What are the key properties of (5-bromo-2-pyridinyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride?
(5-bromo-2-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-2-pyridinyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119540200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).