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

C13H20Cl2FN3O — CID 120727478

IUPAC[3-(2-aminoethyl)piperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone;dihydrochloride
SMILESCl.Cl.NCCC1CCCN(C(=O)c2cncc(F)c2)C1
InChIInChI=1S/C13H18FN3O.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
InChIKeyBTAUIBRPZBVLHW-UHFFFAOYSA-N
MW324.23 g/mol
LogP2.27
Rot. Bonds3

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

[3-(2-aminoethyl)piperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone;dihydrochloride (PubChem CID 120727478) has the molecular formula C13H20Cl2FN3O and a molecular weight of 324.23 g/mol. Its IUPAC name is [3-(2-aminoethyl)piperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone;dihydrochloride.

Molecular Properties

Compound Name[3-(2-aminoethyl)piperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone;dihydrochloride
PubChem CID120727478
Molecular FormulaC13H20Cl2FN3O
Molecular Weight324.23 g/mol
Exact Mass323.10
IUPAC Name[3-(2-aminoethyl)piperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone;dihydrochloride
SMILESCl.Cl.NCCC1CCCN(C(=O)c2cncc(F)c2)C1
InChIInChI=1S/C13H18FN3O.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
InChIKeyBTAUIBRPZBVLHW-UHFFFAOYSA-N
XLogP2.27
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(2-aminoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride
CID 120727734
[3-(2-aminoethyl)piperidin-1-yl]-(3,5-difluorophenyl)methanone
CID 63765932
[(3R)-3-aminopiperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone
CID 102978428
[3-(2-aminoethyl)piperidin-1-yl]-(3-fluorophenyl)methanone
CID 63767654
[3-(2-aminoethyl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 63766318
[3-(2-aminoethyl)pyrrolidin-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 114802166
[3-(2-aminoethyl)piperidin-1-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride
CID 120727383
(5-fluoro-3-pyridinyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 113265528
[4-(aminomethyl)piperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone
CID 115736655
[3-(2-aminoethyl)pyrrolidin-1-yl]-pyrimidin-5-ylmethanone
CID 102922928
[3-(2-aminoethyl)piperidin-1-yl]-(4-bromophenyl)methanone;hydrochloride
CID 120727628
[3-(2-aminoethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone;hydrochloride
CID 120727536

Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoethyl)piperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone;dihydrochloride?
The IUPAC name of [3-(2-aminoethyl)piperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone;dihydrochloride (CID 120727478) is [3-(2-aminoethyl)piperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone;dihydrochloride.
What is the SMILES notation for [3-(2-aminoethyl)piperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone;dihydrochloride?
The canonical SMILES for [3-(2-aminoethyl)piperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone;dihydrochloride is Cl.Cl.NCCC1CCCN(C(=O)c2cncc(F)c2)C1.
What is the InChIKey of [3-(2-aminoethyl)piperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone;dihydrochloride?
The InChIKey is BTAUIBRPZBVLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O.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-fluoro-3-pyridinyl)methanone;dihydrochloride?
[3-(2-aminoethyl)piperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone;dihydrochloride has a molecular weight of 324.23 g/mol, XLogP of 2.27, 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-fluoro-3-pyridinyl)methanone;dihydrochloride is sourced from PubChem (CID 120727478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).