1-[2-(1-aminoethyl)piperidin-1-yl]-2-propylsulfanylethanone;hydrochloride

C12H25ClN2OS — CID 119435761

IUPAC1-[2-(1-aminoethyl)piperidin-1-yl]-2-propylsulfanylethanone;hydrochloride
SMILESCCCSCC(=O)N1CCCCC1C(C)N.Cl
InChIInChI=1S/C12H24N2OS.ClH/c1-3-8-16-9-12(15)14-7-5-4-6-11(14)10(2)13;/h10-11H,3-9,13H2,1-2H3;1H
InChIKeyOJYCHNXZYCXGDZ-UHFFFAOYSA-N
MW280.87 g/mol
LogP2.28
Rot. Bonds5

About 1-[2-(1-aminoethyl)piperidin-1-yl]-2-propylsulfanylethanone;hydrochloride

1-[2-(1-aminoethyl)piperidin-1-yl]-2-propylsulfanylethanone;hydrochloride (PubChem CID 119435761) has the molecular formula C12H25ClN2OS and a molecular weight of 280.87 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)piperidin-1-yl]-2-propylsulfanylethanone;hydrochloride.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)piperidin-1-yl]-2-propylsulfanylethanone;hydrochloride
PubChem CID119435761
Molecular FormulaC12H25ClN2OS
Molecular Weight280.87 g/mol
Exact Mass280.14
IUPAC Name1-[2-(1-aminoethyl)piperidin-1-yl]-2-propylsulfanylethanone;hydrochloride
SMILESCCCSCC(=O)N1CCCCC1C(C)N.Cl
InChIInChI=1S/C12H24N2OS.ClH/c1-3-8-16-9-12(15)14-7-5-4-6-11(14)10(2)13;/h10-11H,3-9,13H2,1-2H3;1H
InChIKeyOJYCHNXZYCXGDZ-UHFFFAOYSA-N
XLogP2.28
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.87
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1-aminoethyl)piperidin-1-yl]pentan-1-one
CID 63255456
1-[2-(1-aminoethyl)piperidin-1-yl]-3-ethylpentan-1-one;hydrochloride
CID 119435731
1-[2-(1-aminoethyl)piperidin-1-yl]-2-butylsulfanylpropan-1-one;hydrochloride
CID 119435590
1-[2-(1-aminoethyl)piperidin-1-yl]-3-methylpentan-1-one
CID 114875604
2-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide;hydrochloride
CID 119436652
1-[2-(1-aminoethyl)piperidin-1-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride
CID 119434415
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
CID 119435335
1-[2-(1-aminoethyl)piperidin-1-yl]but-3-en-1-one
CID 63254842
N-[4-[2-(1-aminoethyl)piperidin-1-yl]-4-oxobutan-2-yl]cyclopentanecarboxamide;hydrochloride
CID 119437270
1-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one;hydrochloride
CID 119435273
1-[2-(1-aminoethyl)piperidin-1-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 119434682
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 119435336

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-propylsulfanylethanone;hydrochloride?
The IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-propylsulfanylethanone;hydrochloride (CID 119435761) is 1-[2-(1-aminoethyl)piperidin-1-yl]-2-propylsulfanylethanone;hydrochloride.
What is the SMILES notation for 1-[2-(1-aminoethyl)piperidin-1-yl]-2-propylsulfanylethanone;hydrochloride?
The canonical SMILES for 1-[2-(1-aminoethyl)piperidin-1-yl]-2-propylsulfanylethanone;hydrochloride is CCCSCC(=O)N1CCCCC1C(C)N.Cl.
What is the InChIKey of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-propylsulfanylethanone;hydrochloride?
The InChIKey is OJYCHNXZYCXGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS.ClH/c1-3-8-16-9-12(15)14-7-5-4-6-11(14)10(2)13;/h10-11H,3-9,13H2,1-2H3;1H.
What are the key properties of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-propylsulfanylethanone;hydrochloride?
1-[2-(1-aminoethyl)piperidin-1-yl]-2-propylsulfanylethanone;hydrochloride has a molecular weight of 280.87 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminoethyl)piperidin-1-yl]-2-propylsulfanylethanone;hydrochloride is sourced from PubChem (CID 119435761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).