1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one;hydrochloride

C12H25ClN2OS — CID 120816541

IUPAC1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one;hydrochloride
SMILESCSCCCC(=O)N1CCC(N)C(C)(C)C1.Cl
InChIInChI=1S/C12H24N2OS.ClH/c1-12(2)9-14(7-6-10(12)13)11(15)5-4-8-16-3;/h10H,4-9,13H2,1-3H3;1H
InChIKeyHACZGTCKESSHSQ-UHFFFAOYSA-N
MW280.87 g/mol
LogP2.14
Rot. Bonds4

About 1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one;hydrochloride

1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one;hydrochloride (PubChem CID 120816541) has the molecular formula C12H25ClN2OS and a molecular weight of 280.87 g/mol. Its IUPAC name is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one;hydrochloride
PubChem CID120816541
Molecular FormulaC12H25ClN2OS
Molecular Weight280.87 g/mol
Exact Mass280.14
IUPAC Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one;hydrochloride
SMILESCSCCCC(=O)N1CCC(N)C(C)(C)C1.Cl
InChIInChI=1S/C12H24N2OS.ClH/c1-12(2)9-14(7-6-10(12)13)11(15)5-4-8-16-3;/h10H,4-9,13H2,1-3H3;1H
InChIKeyHACZGTCKESSHSQ-UHFFFAOYSA-N
XLogP2.14
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.87
LogP ≤ 52.14
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-amino-3,3-dimethylpiperidin-1-yl)-4-ethoxybutan-1-one;hydrochloride
CID 120819208
1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
CID 119413508
1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
CID 119413509
5-(4-amino-3,3-dimethylpiperidin-1-yl)-5-oxo-N-propylpentanamide
CID 120816503
1-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]pyrrolidine-2,5-dione
CID 120817801
1-(4-amino-3,3-dimethylpiperidin-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride
CID 120818369
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-butoxyethanone;hydrochloride
CID 120817634
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-phenylpropan-1-one
CID 115269770
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(5-methyloxolan-2-yl)propan-1-one;hydrochloride
CID 120814805
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3,3-dimethylpentan-1-one;hydrochloride
CID 120819086
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(oxan-4-yl)ethanone;hydrochloride
CID 120817590
1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-phenylbutane-1,4-dione
CID 120816946

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one;hydrochloride?
The IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one;hydrochloride (CID 120816541) is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one;hydrochloride.
What is the SMILES notation for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one;hydrochloride?
The canonical SMILES for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one;hydrochloride is CSCCCC(=O)N1CCC(N)C(C)(C)C1.Cl.
What is the InChIKey of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one;hydrochloride?
The InChIKey is HACZGTCKESSHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS.ClH/c1-12(2)9-14(7-6-10(12)13)11(15)5-4-8-16-3;/h10H,4-9,13H2,1-3H3;1H.
What are the key properties of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one;hydrochloride?
1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one;hydrochloride has a molecular weight of 280.87 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one;hydrochloride is sourced from PubChem (CID 120816541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).