N-[(1-methylpiperidin-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine

C12H22N2S — CID 106426061

IUPACN-[(1-methylpiperidin-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine
SMILESC#CCSCCNCC1CCCN(C)C1
InChIInChI=1S/C12H22N2S/c1-3-8-15-9-6-13-10-12-5-4-7-14(2)11-12/h1,12-13H,4-11H2,2H3
InChIKeyLOSPOSJOKHTCHJ-UHFFFAOYSA-N
MW226.39 g/mol
LogP1.28
Rot. Bonds6

About N-[(1-methylpiperidin-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine

N-[(1-methylpiperidin-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine (PubChem CID 106426061) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is N-[(1-methylpiperidin-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine.

Molecular Properties

Compound NameN-[(1-methylpiperidin-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine
PubChem CID106426061
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC NameN-[(1-methylpiperidin-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine
SMILESC#CCSCCNCC1CCCN(C)C1
InChIInChI=1S/C12H22N2S/c1-3-8-15-9-6-13-10-12-5-4-7-14(2)11-12/h1,12-13H,4-11H2,2H3
InChIKeyLOSPOSJOKHTCHJ-UHFFFAOYSA-N
XLogP1.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1-methylpiperidin-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 116615490
2-[1-(2-prop-2-ynylsulfanylethylcarbamoyl)piperidin-3-yl]acetic acid
CID 106431237
1-(1-methylpiperidin-3-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]methanamine
CID 62659433
N-[(1-methylpiperidin-3-yl)methyl]pent-3-yn-1-amine
CID 104806624
3-chloro-N-[(1-methylpiperidin-3-yl)methyl]propan-1-amine
CID 115215684
N',N'-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]butane-1,4-diamine
CID 62657185
1-N-[(1-methylpiperidin-3-yl)methyl]pentane-1,4-diamine
CID 115203898
N-[(1-methylpiperidin-3-yl)methyl]-2-thiomorpholin-4-ylethanamine
CID 114173706
tert-butyl 3-[(1-methylpiperidin-3-yl)methylamino]propanoate
CID 103244424
N-[(1-methylpiperidin-3-yl)methyl]-3-methylsulfonylpropan-1-amine
CID 62656970
N',N'-diethyl-N-[(1-methylpiperidin-3-yl)methyl]propane-1,3-diamine
CID 55099792
N-methyl-4-[(1-methylpiperidin-3-yl)methylamino]butanamide
CID 63892274

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpiperidin-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine?
The IUPAC name of N-[(1-methylpiperidin-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine (CID 106426061) is N-[(1-methylpiperidin-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine.
What is the SMILES notation for N-[(1-methylpiperidin-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine?
The canonical SMILES for N-[(1-methylpiperidin-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine is C#CCSCCNCC1CCCN(C)C1.
What is the InChIKey of N-[(1-methylpiperidin-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine?
The InChIKey is LOSPOSJOKHTCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-3-8-15-9-6-13-10-12-5-4-7-14(2)11-12/h1,12-13H,4-11H2,2H3.
What are the key properties of N-[(1-methylpiperidin-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine?
N-[(1-methylpiperidin-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine has a molecular weight of 226.39 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpiperidin-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine is sourced from PubChem (CID 106426061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).