1-[3-(1-aminoethyl)piperidin-1-yl]-3-butylsulfanylpropan-1-one;hydrochloride

C14H29ClN2OS — CID 119596848

IUPAC1-[3-(1-aminoethyl)piperidin-1-yl]-3-butylsulfanylpropan-1-one;hydrochloride
SMILESCCCCSCCC(=O)N1CCCC(C(C)N)C1.Cl
InChIInChI=1S/C14H28N2OS.ClH/c1-3-4-9-18-10-7-14(17)16-8-5-6-13(11-16)12(2)15;/h12-13H,3-11,15H2,1-2H3;1H
InChIKeyYZQRDIFFZWGXTN-UHFFFAOYSA-N
MW308.92 g/mol
LogP2.92
Rot. Bonds7

About 1-[3-(1-aminoethyl)piperidin-1-yl]-3-butylsulfanylpropan-1-one;hydrochloride

1-[3-(1-aminoethyl)piperidin-1-yl]-3-butylsulfanylpropan-1-one;hydrochloride (PubChem CID 119596848) has the molecular formula C14H29ClN2OS and a molecular weight of 308.92 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)piperidin-1-yl]-3-butylsulfanylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)piperidin-1-yl]-3-butylsulfanylpropan-1-one;hydrochloride
PubChem CID119596848
Molecular FormulaC14H29ClN2OS
Molecular Weight308.92 g/mol
Exact Mass308.17
IUPAC Name1-[3-(1-aminoethyl)piperidin-1-yl]-3-butylsulfanylpropan-1-one;hydrochloride
SMILESCCCCSCCC(=O)N1CCCC(C(C)N)C1.Cl
InChIInChI=1S/C14H28N2OS.ClH/c1-3-4-9-18-10-7-14(17)16-8-5-6-13(11-16)12(2)15;/h12-13H,3-11,15H2,1-2H3;1H
InChIKeyYZQRDIFFZWGXTN-UHFFFAOYSA-N
XLogP2.92
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.92
LogP ≤ 52.92
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-[3-(1-aminoethyl)piperidin-1-yl]-4-methoxybutan-1-one;hydrochloride
CID 119593481
1-[(3R)-3-aminopyrrolidin-1-yl]-3-butylsulfanylpropan-1-one
CID 119413529
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one;hydrochloride
CID 119594372
N-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]butanamide
CID 119595563
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(diethylamino)ethylsulfanyl]ethanone
CID 119594069
1-[3-(1-aminoethyl)piperidin-1-yl]-2-ethylsulfonylethanone
CID 119595149
1-[3-(1-aminoethyl)piperidin-1-yl]-2-methylbutan-1-one;hydrochloride
CID 119592618
1-[3-(1-aminoethyl)piperidin-1-yl]-3,4-dimethylpentan-1-one
CID 119596793
N-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-2,2-dimethylpropanamide;hydrochloride
CID 119593332
1-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119592957
1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-propoxypropan-1-one
CID 103975895
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 119592997

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-butylsulfanylpropan-1-one;hydrochloride?
The IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-butylsulfanylpropan-1-one;hydrochloride (CID 119596848) is 1-[3-(1-aminoethyl)piperidin-1-yl]-3-butylsulfanylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-[3-(1-aminoethyl)piperidin-1-yl]-3-butylsulfanylpropan-1-one;hydrochloride?
The canonical SMILES for 1-[3-(1-aminoethyl)piperidin-1-yl]-3-butylsulfanylpropan-1-one;hydrochloride is CCCCSCCC(=O)N1CCCC(C(C)N)C1.Cl.
What is the InChIKey of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-butylsulfanylpropan-1-one;hydrochloride?
The InChIKey is YZQRDIFFZWGXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2OS.ClH/c1-3-4-9-18-10-7-14(17)16-8-5-6-13(11-16)12(2)15;/h12-13H,3-11,15H2,1-2H3;1H.
What are the key properties of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-butylsulfanylpropan-1-one;hydrochloride?
1-[3-(1-aminoethyl)piperidin-1-yl]-3-butylsulfanylpropan-1-one;hydrochloride has a molecular weight of 308.92 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)piperidin-1-yl]-3-butylsulfanylpropan-1-one;hydrochloride is sourced from PubChem (CID 119596848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).