1-[4-(1-aminoethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride

C13H27ClN2OS — CID 119517668

IUPAC1-[4-(1-aminoethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride
SMILESCSCCCCC(=O)N1CCC(C(C)N)CC1.Cl
InChIInChI=1S/C13H26N2OS.ClH/c1-11(14)12-6-8-15(9-7-12)13(16)5-3-4-10-17-2;/h11-12H,3-10,14H2,1-2H3;1H
InChIKeyPHBOIIQWPWVSFY-UHFFFAOYSA-N
MW294.89 g/mol
LogP2.53
Rot. Bonds6

About 1-[4-(1-aminoethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride

1-[4-(1-aminoethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride (PubChem CID 119517668) has the molecular formula C13H27ClN2OS and a molecular weight of 294.89 g/mol. Its IUPAC name is 1-[4-(1-aminoethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(1-aminoethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride
PubChem CID119517668
Molecular FormulaC13H27ClN2OS
Molecular Weight294.89 g/mol
Exact Mass294.15
IUPAC Name1-[4-(1-aminoethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride
SMILESCSCCCCC(=O)N1CCC(C(C)N)CC1.Cl
InChIInChI=1S/C13H26N2OS.ClH/c1-11(14)12-6-8-15(9-7-12)13(16)5-3-4-10-17-2;/h11-12H,3-10,14H2,1-2H3;1H
InChIKeyPHBOIIQWPWVSFY-UHFFFAOYSA-N
XLogP2.53
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.89
LogP ≤ 52.53
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-[4-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one
CID 119520963
1-[4-(1-aminoethyl)piperidin-1-yl]-5,5-dimethylhexan-1-one;hydrochloride
CID 119520948
1-[4-(ethylaminomethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride
CID 119645132
1-[4-(1-aminoethyl)piperidin-1-yl]-4-(dipropylamino)butan-1-one;dihydrochloride
CID 119518214
1-[4-(1-aminoethyl)piperidin-1-yl]-3-cyclopentylpropan-1-one;hydrochloride
CID 119260463
1-[4-(3-aminopropoxy)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride
CID 119662263
7-amino-1-(4-propan-2-ylpiperidin-1-yl)heptan-1-one;hydrochloride
CID 119806012
1-[4-(1-aminoethyl)piperidin-1-yl]-3-propan-2-yloxypropan-1-one
CID 119517505
1-[4-(1-aminoethyl)piperidin-1-yl]-3-cyclohexylpropan-1-one;hydrochloride
CID 119519992
5-[4-(1-aminoethyl)piperidin-1-yl]-5-oxo-N-propylpentanamide
CID 119520390
1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
CID 119413508
1-[4-(1-aminoethyl)piperidin-1-yl]-3-cyclopentylpropan-1-one
CID 63596026

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride?
The IUPAC name of 1-[4-(1-aminoethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride (CID 119517668) is 1-[4-(1-aminoethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(1-aminoethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(1-aminoethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride is CSCCCCC(=O)N1CCC(C(C)N)CC1.Cl.
What is the InChIKey of 1-[4-(1-aminoethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride?
The InChIKey is PHBOIIQWPWVSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS.ClH/c1-11(14)12-6-8-15(9-7-12)13(16)5-3-4-10-17-2;/h11-12H,3-10,14H2,1-2H3;1H.
What are the key properties of 1-[4-(1-aminoethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride?
1-[4-(1-aminoethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride has a molecular weight of 294.89 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminoethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride is sourced from PubChem (CID 119517668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).