[3-(2-aminoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride

C13H20BrCl2N3O — CID 120727734

IUPAC[3-(2-aminoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride
SMILESCl.Cl.NCCC1CCCN(C(=O)c2cncc(Br)c2)C1
InChIInChI=1S/C13H18BrN3O.2ClH/c14-12-6-11(7-16-8-12)13(18)17-5-1-2-10(9-17)3-4-15;;/h6-8,10H,1-5,9,15H2;2*1H
InChIKeyAILKEZNVWFQKLD-UHFFFAOYSA-N
MW385.13 g/mol
LogP2.89
Rot. Bonds3

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

[3-(2-aminoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride (PubChem CID 120727734) has the molecular formula C13H20BrCl2N3O and a molecular weight of 385.13 g/mol. Its IUPAC name is [3-(2-aminoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride.

Molecular Properties

Compound Name[3-(2-aminoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride
PubChem CID120727734
Molecular FormulaC13H20BrCl2N3O
Molecular Weight385.13 g/mol
Exact Mass383.02
IUPAC Name[3-(2-aminoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride
SMILESCl.Cl.NCCC1CCCN(C(=O)c2cncc(Br)c2)C1
InChIInChI=1S/C13H18BrN3O.2ClH/c14-12-6-11(7-16-8-12)13(18)17-5-1-2-10(9-17)3-4-15;;/h6-8,10H,1-5,9,15H2;2*1H
InChIKeyAILKEZNVWFQKLD-UHFFFAOYSA-N
XLogP2.89
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.13
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [3-(2-aminoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(2-aminoethyl)piperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone;dihydrochloride
CID 120727478
(5-bromo-3-pyridinyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422045
[3-(2-aminoethyl)piperidin-1-yl]-(4-bromophenyl)methanone;hydrochloride
CID 120727628
(5-bromo-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone
CID 23907944
[3-(2-aminoethyl)pyrrolidin-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 114802166
[3-(2-aminoethyl)piperidin-1-yl]-(5-bromo-2-pyridinyl)methanone;dihydrochloride
CID 120727576
(5-bromo-3-pyridinyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119541646
[3-(2-aminoethyl)piperidin-1-yl]-(3,5-difluorophenyl)methanone
CID 63765932
[3-(2-aminoethyl)pyrrolidin-1-yl]-pyrimidin-5-ylmethanone
CID 102922928
(5-bromo-3-pyridinyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 63079740
(5-bromo-3-pyridinyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64598733
(3,5-dibromophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 103909359

Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride?
The IUPAC name of [3-(2-aminoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride (CID 120727734) is [3-(2-aminoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride.
What is the SMILES notation for [3-(2-aminoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride?
The canonical SMILES for [3-(2-aminoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride is Cl.Cl.NCCC1CCCN(C(=O)c2cncc(Br)c2)C1.
What is the InChIKey of [3-(2-aminoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride?
The InChIKey is AILKEZNVWFQKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O.2ClH/c14-12-6-11(7-16-8-12)13(18)17-5-1-2-10(9-17)3-4-15;;/h6-8,10H,1-5,9,15H2;2*1H.
What are the key properties of [3-(2-aminoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride?
[3-(2-aminoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride has a molecular weight of 385.13 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride is sourced from PubChem (CID 120727734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).