1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride

C12H25ClN2O2S — CID 119664051

IUPAC1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride
SMILESCSCCC(=O)N1CCC(OCCCN)CC1.Cl
InChIInChI=1S/C12H24N2O2S.ClH/c1-17-10-5-12(15)14-7-3-11(4-8-14)16-9-2-6-13;/h11H,2-10,13H2,1H3;1H
InChIKeyVLXVOFPVXCSZLG-UHFFFAOYSA-N
MW296.86 g/mol
LogP1.52
Rot. Bonds7

About 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride

1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride (PubChem CID 119664051) has the molecular formula C12H25ClN2O2S and a molecular weight of 296.86 g/mol. Its IUPAC name is 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride
PubChem CID119664051
Molecular FormulaC12H25ClN2O2S
Molecular Weight296.86 g/mol
Exact Mass296.13
IUPAC Name1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride
SMILESCSCCC(=O)N1CCC(OCCCN)CC1.Cl
InChIInChI=1S/C12H24N2O2S.ClH/c1-17-10-5-12(15)14-7-3-11(4-8-14)16-9-2-6-13;/h11H,2-10,13H2,1H3;1H
InChIKeyVLXVOFPVXCSZLG-UHFFFAOYSA-N
XLogP1.52
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.86
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-aminopropoxy)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride
CID 119662263
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one
CID 119662797
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-propoxypropan-1-one
CID 79736848
1-[4-(3-aminopropoxy)piperidin-1-yl]-3,5-dimethylhexan-1-one;hydrochloride
CID 119663849
4-amino-1-[4-(2-ethoxyethoxy)piperidin-1-yl]butan-1-one
CID 54872251
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-propoxyethanone
CID 103807741
N-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]acetamide
CID 79735173
methyl 4-(3-aminopropoxy)piperidine-1-carboxylate
CID 79737000
1-[4-(2-aminoethoxy)piperidin-1-yl]butan-1-one
CID 82702018
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-phenoxypropan-1-one;hydrochloride
CID 119662804
1-[4-(2-aminoethoxy)piperidin-1-yl]-4-methoxybutan-1-one
CID 82701031
1-[4-(2-aminoethoxy)piperidin-1-yl]decan-1-one
CID 82688423

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride?
The IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride (CID 119664051) is 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride is CSCCC(=O)N1CCC(OCCCN)CC1.Cl.
What is the InChIKey of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride?
The InChIKey is VLXVOFPVXCSZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S.ClH/c1-17-10-5-12(15)14-7-3-11(4-8-14)16-9-2-6-13;/h11H,2-10,13H2,1H3;1H.
What are the key properties of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride?
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride has a molecular weight of 296.86 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride is sourced from PubChem (CID 119664051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).