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

C13H20BrCl2N3O — CID 120727576

IUPAC[3-(2-aminoethyl)piperidin-1-yl]-(5-bromo-2-pyridinyl)methanone;dihydrochloride
SMILESCl.Cl.NCCC1CCCN(C(=O)c2ccc(Br)cn2)C1
InChIInChI=1S/C13H18BrN3O.2ClH/c14-11-3-4-12(16-8-11)13(18)17-7-1-2-10(9-17)5-6-15;;/h3-4,8,10H,1-2,5-7,9,15H2;2*1H
InChIKeyVAIRDCJNUWTQTN-UHFFFAOYSA-N
MW385.13 g/mol
LogP2.89
Rot. Bonds3

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

[3-(2-aminoethyl)piperidin-1-yl]-(5-bromo-2-pyridinyl)methanone;dihydrochloride (PubChem CID 120727576) 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-2-pyridinyl)methanone;dihydrochloride.

Molecular Properties

Compound Name[3-(2-aminoethyl)piperidin-1-yl]-(5-bromo-2-pyridinyl)methanone;dihydrochloride
PubChem CID120727576
Molecular FormulaC13H20BrCl2N3O
Molecular Weight385.13 g/mol
Exact Mass383.02
IUPAC Name[3-(2-aminoethyl)piperidin-1-yl]-(5-bromo-2-pyridinyl)methanone;dihydrochloride
SMILESCl.Cl.NCCC1CCCN(C(=O)c2ccc(Br)cn2)C1
InChIInChI=1S/C13H18BrN3O.2ClH/c14-11-3-4-12(16-8-11)13(18)17-7-1-2-10(9-17)5-6-15;;/h3-4,8,10H,1-2,5-7,9,15H2;2*1H
InChIKeyVAIRDCJNUWTQTN-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

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Related Compounds

[3-(aminomethyl)piperidin-1-yl]-(5-bromo-2-pyridinyl)methanone
CID 62959741
(5-bromo-2-pyridinyl)-[3-(2-chloroethyl)piperidin-1-yl]methanone
CID 63396142
[3-(2-aminoethyl)piperidin-1-yl]-(4-bromophenyl)methanone;hydrochloride
CID 120727628
[3-(aminomethyl)piperidin-1-yl]-(5-chloro-2-pyridinyl)methanone;dihydrochloride
CID 119464950
[3-(2-aminoethyl)piperidin-1-yl]-quinoxalin-2-ylmethanone
CID 107356517
[3-(2-aminoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride
CID 120727734
(5-bromo-2-pyridinyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119540200
2-[3-(2-aminoethyl)piperidin-1-yl]-N-(5-bromo-2-pyridinyl)acetamide;dihydrochloride
CID 120728422
[3-(aminomethyl)piperidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;dihydrochloride
CID 119464987
[3-(2-aminoethyl)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride
CID 120727640
[3-(aminomethyl)piperidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 115736878
[3-(2-aminoethyl)piperidin-1-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride
CID 120727383

Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoethyl)piperidin-1-yl]-(5-bromo-2-pyridinyl)methanone;dihydrochloride?
The IUPAC name of [3-(2-aminoethyl)piperidin-1-yl]-(5-bromo-2-pyridinyl)methanone;dihydrochloride (CID 120727576) is [3-(2-aminoethyl)piperidin-1-yl]-(5-bromo-2-pyridinyl)methanone;dihydrochloride.
What is the SMILES notation for [3-(2-aminoethyl)piperidin-1-yl]-(5-bromo-2-pyridinyl)methanone;dihydrochloride?
The canonical SMILES for [3-(2-aminoethyl)piperidin-1-yl]-(5-bromo-2-pyridinyl)methanone;dihydrochloride is Cl.Cl.NCCC1CCCN(C(=O)c2ccc(Br)cn2)C1.
What is the InChIKey of [3-(2-aminoethyl)piperidin-1-yl]-(5-bromo-2-pyridinyl)methanone;dihydrochloride?
The InChIKey is VAIRDCJNUWTQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O.2ClH/c14-11-3-4-12(16-8-11)13(18)17-7-1-2-10(9-17)5-6-15;;/h3-4,8,10H,1-2,5-7,9,15H2;2*1H.
What are the key properties of [3-(2-aminoethyl)piperidin-1-yl]-(5-bromo-2-pyridinyl)methanone;dihydrochloride?
[3-(2-aminoethyl)piperidin-1-yl]-(5-bromo-2-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-2-pyridinyl)methanone;dihydrochloride is sourced from PubChem (CID 120727576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).