1-[4-(ethylaminomethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride

C14H29ClN2OS — CID 119645132

IUPAC1-[4-(ethylaminomethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride
SMILESCCNCC1CCN(C(=O)CCCCSC)CC1.Cl
InChIInChI=1S/C14H28N2OS.ClH/c1-3-15-12-13-7-9-16(10-8-13)14(17)6-4-5-11-18-2;/h13,15H,3-12H2,1-2H3;1H
InChIKeyWFCCVZJEQMXQFO-UHFFFAOYSA-N
MW308.92 g/mol
LogP2.79
Rot. Bonds8

About 1-[4-(ethylaminomethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride

1-[4-(ethylaminomethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride (PubChem CID 119645132) has the molecular formula C14H29ClN2OS and a molecular weight of 308.92 g/mol. Its IUPAC name is 1-[4-(ethylaminomethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(ethylaminomethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride
PubChem CID119645132
Molecular FormulaC14H29ClN2OS
Molecular Weight308.92 g/mol
Exact Mass308.17
IUPAC Name1-[4-(ethylaminomethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride
SMILESCCNCC1CCN(C(=O)CCCCSC)CC1.Cl
InChIInChI=1S/C14H28N2OS.ClH/c1-3-15-12-13-7-9-16(10-8-13)14(17)6-4-5-11-18-2;/h13,15H,3-12H2,1-2H3;1H
InChIKeyWFCCVZJEQMXQFO-UHFFFAOYSA-N
XLogP2.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.92
LogP ≤ 52.79
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-[4-(ethylaminomethyl)piperidin-1-yl]-5,5-dimethylhexan-1-one
CID 119648376
1-[4-(1-aminoethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride
CID 119517668
5-[4-(ethylaminomethyl)piperidin-1-yl]-5-oxo-N-propylpentanamide;hydrochloride
CID 119647811
1-[4-(ethylaminomethyl)piperidin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 119646474
4-(4-chlorophenyl)sulfanyl-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119644684
3-cyclopentyl-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one
CID 80551568
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-methoxyethanone;hydrochloride
CID 119645863
1-[4-(ethylaminomethyl)piperidin-1-yl]-5-(4-methylphenyl)pentan-1-one
CID 119645010
1-[4-(3-aminopropoxy)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride
CID 119662263
1-[4-(ethylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butan-1-one
CID 119647608
5-(4-bromophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]pentan-1-one
CID 119644514
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-propan-2-yloxyethanone
CID 112701498

Frequently Asked Questions

What is the IUPAC name of 1-[4-(ethylaminomethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride?
The IUPAC name of 1-[4-(ethylaminomethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride (CID 119645132) is 1-[4-(ethylaminomethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(ethylaminomethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(ethylaminomethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride is CCNCC1CCN(C(=O)CCCCSC)CC1.Cl.
What is the InChIKey of 1-[4-(ethylaminomethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride?
The InChIKey is WFCCVZJEQMXQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2OS.ClH/c1-3-15-12-13-7-9-16(10-8-13)14(17)6-4-5-11-18-2;/h13,15H,3-12H2,1-2H3;1H.
What are the key properties of 1-[4-(ethylaminomethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride?
1-[4-(ethylaminomethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride has a molecular weight of 308.92 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(ethylaminomethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride is sourced from PubChem (CID 119645132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).