[3-(1-aminoethyl)piperidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone;hydrochloride

C17H27ClN2OS — CID 119595456

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone;hydrochloride
SMILESCC(C)Sc1ccccc1C(=O)N1CCCC(C(C)N)C1.Cl
InChIInChI=1S/C17H26N2OS.ClH/c1-12(2)21-16-9-5-4-8-15(16)17(20)19-10-6-7-14(11-19)13(3)18;/h4-5,8-9,12-14H,6-7,10-11,18H2,1-3H3;1H
InChIKeyMSODIKNYTIDVJL-UHFFFAOYSA-N
MW342.94 g/mol
LogP3.81
Rot. Bonds4

About [3-(1-aminoethyl)piperidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone;hydrochloride

[3-(1-aminoethyl)piperidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone;hydrochloride (PubChem CID 119595456) has the molecular formula C17H27ClN2OS and a molecular weight of 342.94 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone;hydrochloride
PubChem CID119595456
Molecular FormulaC17H27ClN2OS
Molecular Weight342.94 g/mol
Exact Mass342.15
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone;hydrochloride
SMILESCC(C)Sc1ccccc1C(=O)N1CCCC(C(C)N)C1.Cl
InChIInChI=1S/C17H26N2OS.ClH/c1-12(2)21-16-9-5-4-8-15(16)17(20)19-10-6-7-14(11-19)13(3)18;/h4-5,8-9,12-14H,6-7,10-11,18H2,1-3H3;1H
InChIKeyMSODIKNYTIDVJL-UHFFFAOYSA-N
XLogP3.81
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.94
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(methylamino)piperidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone;hydrochloride
CID 119491725
[3-(methylamino)piperidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone
CID 119491726
2-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride
CID 119593229
[2-[3-(1-aminoethyl)piperidine-1-carbonyl]phenyl]-phenylmethanone;hydrochloride
CID 119592633
[(3R)-3-aminopyrrolidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone
CID 119412080
[3-(1-aminoethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830655
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(2-benzylphenyl)methanone
CID 125135374
[3-(1-aminoethyl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone;hydrochloride
CID 119595549
[3-(1-aminoethyl)piperidin-1-yl]-[2-(2-methoxyethoxy)phenyl]methanone;hydrochloride
CID 119596410
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-bromo-2-methylphenyl)methanone
CID 124513786
N-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]phenyl]benzamide
CID 119595079
[3-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;hydrochloride
CID 119593436

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone;hydrochloride?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone;hydrochloride (CID 119595456) is [3-(1-aminoethyl)piperidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone;hydrochloride.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone;hydrochloride?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone;hydrochloride is CC(C)Sc1ccccc1C(=O)N1CCCC(C(C)N)C1.Cl.
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone;hydrochloride?
The InChIKey is MSODIKNYTIDVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS.ClH/c1-12(2)21-16-9-5-4-8-15(16)17(20)19-10-6-7-14(11-19)13(3)18;/h4-5,8-9,12-14H,6-7,10-11,18H2,1-3H3;1H.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone;hydrochloride?
[3-(1-aminoethyl)piperidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone;hydrochloride has a molecular weight of 342.94 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)piperidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone;hydrochloride is sourced from PubChem (CID 119595456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).