1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride

C16H25ClN2OS — CID 119593816

IUPAC1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
SMILESCc1ccccc1SCC(=O)N1CCCC(C(C)N)C1.Cl
InChIInChI=1S/C16H24N2OS.ClH/c1-12-6-3-4-8-15(12)20-11-16(19)18-9-5-7-14(10-18)13(2)17;/h3-4,6,8,13-14H,5,7,9-11,17H2,1-2H3;1H
InChIKeyIAUJVICVJNLGDU-UHFFFAOYSA-N
MW328.91 g/mol
LogP3.09
Rot. Bonds4

About 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride

1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride (PubChem CID 119593816) has the molecular formula C16H25ClN2OS and a molecular weight of 328.91 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
PubChem CID119593816
Molecular FormulaC16H25ClN2OS
Molecular Weight328.91 g/mol
Exact Mass328.14
IUPAC Name1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
SMILESCc1ccccc1SCC(=O)N1CCCC(C(C)N)C1.Cl
InChIInChI=1S/C16H24N2OS.ClH/c1-12-6-3-4-8-15(12)20-11-16(19)18-9-5-7-14(10-18)13(2)17;/h3-4,6,8,13-14H,5,7,9-11,17H2,1-2H3;1H
InChIKeyIAUJVICVJNLGDU-UHFFFAOYSA-N
XLogP3.09
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.91
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81125681
ethyl 1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 78785099
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)ethanone;hydrochloride
CID 119594939
1-[3-(1-aminoethyl)piperidin-1-yl]-3-benzyl-4-phenylbutan-1-one;hydrochloride
CID 119595280
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-tert-butylphenyl)sulfanylethanone
CID 119594473
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
CID 119435335
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 119484308
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone;hydrochloride
CID 119594432
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride
CID 119593171
1-[4-(methylamino)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
CID 119560859
2-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride
CID 119593229
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 119435336

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride?
The IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride (CID 119593816) is 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride.
What is the SMILES notation for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride?
The canonical SMILES for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride is Cc1ccccc1SCC(=O)N1CCCC(C(C)N)C1.Cl.
What is the InChIKey of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride?
The InChIKey is IAUJVICVJNLGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS.ClH/c1-12-6-3-4-8-15(12)20-11-16(19)18-9-5-7-14(10-18)13(2)17;/h3-4,6,8,13-14H,5,7,9-11,17H2,1-2H3;1H.
What are the key properties of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride?
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride has a molecular weight of 328.91 g/mol, XLogP of 3.09, 4 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]-2-(2-methylphenyl)sulfanylethanone;hydrochloride is sourced from PubChem (CID 119593816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).