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

C16H25ClN2OS — CID 119435335

IUPAC1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
SMILESCc1ccccc1SCC(=O)N1CCCCC1C(C)N.Cl
InChIInChI=1S/C16H24N2OS.ClH/c1-12-7-3-4-9-15(12)20-11-16(19)18-10-6-5-8-14(18)13(2)17;/h3-4,7,9,13-14H,5-6,8,10-11,17H2,1-2H3;1H
InChIKeyNCJUNGADRGPJMU-UHFFFAOYSA-N
MW328.91 g/mol
LogP3.24
Rot. Bonds4

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

1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride (PubChem CID 119435335) has the molecular formula C16H25ClN2OS and a molecular weight of 328.91 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
PubChem CID119435335
Molecular FormulaC16H25ClN2OS
Molecular Weight328.91 g/mol
Exact Mass328.14
IUPAC Name1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
SMILESCc1ccccc1SCC(=O)N1CCCCC1C(C)N.Cl
InChIInChI=1S/C16H24N2OS.ClH/c1-12-7-3-4-9-15(12)20-11-16(19)18-10-6-5-8-14(18)13(2)17;/h3-4,7,9,13-14H,5-6,8,10-11,17H2,1-2H3;1H
InChIKeyNCJUNGADRGPJMU-UHFFFAOYSA-N
XLogP3.24
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 ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 119435336
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-bromophenyl)sulfanylpropan-1-one;hydrochloride
CID 119435485
2-[1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-2-yl]acetic acid
CID 61011351
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
CID 119593816
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 66261671
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone
CID 119436747
1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 75431165
4-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119434625
1-[2-(1-aminoethyl)piperidin-1-yl]-3-methyl-3-phenylbutan-1-one
CID 119436820
1-[2-(1-aminoethyl)piperidin-1-yl]-4-phenoxybutan-1-one
CID 119434457
1-[2-(1-aminoethyl)piperidin-1-yl]-2-propylsulfanylethanone;hydrochloride
CID 119435761
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-fluorophenoxy)ethanone;hydrochloride
CID 119436216

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride?
The IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride (CID 119435335) is 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride.
What is the SMILES notation for 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride?
The canonical SMILES for 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride is Cc1ccccc1SCC(=O)N1CCCCC1C(C)N.Cl.
What is the InChIKey of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride?
The InChIKey is NCJUNGADRGPJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS.ClH/c1-12-7-3-4-9-15(12)20-11-16(19)18-10-6-5-8-14(18)13(2)17;/h3-4,7,9,13-14H,5-6,8,10-11,17H2,1-2H3;1H.
What are the key properties of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride?
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride has a molecular weight of 328.91 g/mol, XLogP of 3.24, 4 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-(2-methylphenyl)sulfanylethanone;hydrochloride is sourced from PubChem (CID 119435335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).