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

C14H29ClN2OS — CID 119435590

IUPAC1-[2-(1-aminoethyl)piperidin-1-yl]-2-butylsulfanylpropan-1-one;hydrochloride
SMILESCCCCSC(C)C(=O)N1CCCCC1C(C)N.Cl
InChIInChI=1S/C14H28N2OS.ClH/c1-4-5-10-18-12(3)14(17)16-9-7-6-8-13(16)11(2)15;/h11-13H,4-10,15H2,1-3H3;1H
InChIKeyAUHBLOVZMBAZTE-UHFFFAOYSA-N
MW308.92 g/mol
LogP3.06
Rot. Bonds6

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

1-[2-(1-aminoethyl)piperidin-1-yl]-2-butylsulfanylpropan-1-one;hydrochloride (PubChem CID 119435590) has the molecular formula C14H29ClN2OS and a molecular weight of 308.92 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)piperidin-1-yl]-2-butylsulfanylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)piperidin-1-yl]-2-butylsulfanylpropan-1-one;hydrochloride
PubChem CID119435590
Molecular FormulaC14H29ClN2OS
Molecular Weight308.92 g/mol
Exact Mass308.17
IUPAC Name1-[2-(1-aminoethyl)piperidin-1-yl]-2-butylsulfanylpropan-1-one;hydrochloride
SMILESCCCCSC(C)C(=O)N1CCCCC1C(C)N.Cl
InChIInChI=1S/C14H28N2OS.ClH/c1-4-5-10-18-12(3)14(17)16-9-7-6-8-13(16)11(2)15;/h11-13H,4-10,15H2,1-3H3;1H
InChIKeyAUHBLOVZMBAZTE-UHFFFAOYSA-N
XLogP3.06
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.92
LogP ≤ 53.06
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]-2-propylsulfanylethanone;hydrochloride
CID 119435761
1-[2-(1-aminoethyl)piperidin-1-yl]-3-methoxy-2-methylpropan-1-one;hydrochloride
CID 119435646
[2-(1-aminoethyl)piperidin-1-yl]-(7-bicyclo[4.1.0]heptanyl)methanone;hydrochloride
CID 119436103
1-[2-(1-aminoethyl)piperidin-1-yl]-3-ethylpentan-1-one;hydrochloride
CID 119435731
2-amino-1-(2-propan-2-ylpiperidin-1-yl)pentan-1-one;hydrochloride
CID 119326462
1-[2-(1-aminoethyl)piperidin-1-yl]-2-methylsulfonylpropan-1-one
CID 112701185
1-(2-butylsulfanylpropanoyl)piperidine-3-carboxamide
CID 134037918
N-[(2R)-1-[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 124569304
1-[2-(1-aminoethyl)piperidin-1-yl]-3-methylpentan-1-one
CID 114875604
N-[(2R)-1-[(2R)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 124569307
(2S)-2-amino-1-[(2S)-2-[(1R)-1-hydroxyethyl]piperidin-1-yl]propan-1-one
CID 129493927

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-butylsulfanylpropan-1-one;hydrochloride?
The IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-butylsulfanylpropan-1-one;hydrochloride (CID 119435590) is 1-[2-(1-aminoethyl)piperidin-1-yl]-2-butylsulfanylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-(1-aminoethyl)piperidin-1-yl]-2-butylsulfanylpropan-1-one;hydrochloride?
The canonical SMILES for 1-[2-(1-aminoethyl)piperidin-1-yl]-2-butylsulfanylpropan-1-one;hydrochloride is CCCCSC(C)C(=O)N1CCCCC1C(C)N.Cl.
What is the InChIKey of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-butylsulfanylpropan-1-one;hydrochloride?
The InChIKey is AUHBLOVZMBAZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2OS.ClH/c1-4-5-10-18-12(3)14(17)16-9-7-6-8-13(16)11(2)15;/h11-13H,4-10,15H2,1-3H3;1H.
What are the key properties of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-butylsulfanylpropan-1-one;hydrochloride?
1-[2-(1-aminoethyl)piperidin-1-yl]-2-butylsulfanylpropan-1-one;hydrochloride has a molecular weight of 308.92 g/mol, XLogP of 3.06, 6 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-butylsulfanylpropan-1-one;hydrochloride is sourced from PubChem (CID 119435590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).