2-tert-butylsulfanyl-N-(pyridin-4-ylmethyl)ethanamine

C12H20N2S — CID 115614501

IUPAC2-tert-butylsulfanyl-N-(pyridin-4-ylmethyl)ethanamine
SMILESCC(C)(C)SCCNCc1ccncc1
InChIInChI=1S/C12H20N2S/c1-12(2,3)15-9-8-14-10-11-4-6-13-7-5-11/h4-7,14H,8-10H2,1-3H3
InChIKeyRQERRRRBAPHZNV-UHFFFAOYSA-N
MW224.37 g/mol
LogP2.70
Rot. Bonds5

About 2-tert-butylsulfanyl-N-(pyridin-4-ylmethyl)ethanamine

2-tert-butylsulfanyl-N-(pyridin-4-ylmethyl)ethanamine (PubChem CID 115614501) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-N-(pyridin-4-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-tert-butylsulfanyl-N-(pyridin-4-ylmethyl)ethanamine
PubChem CID115614501
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name2-tert-butylsulfanyl-N-(pyridin-4-ylmethyl)ethanamine
SMILESCC(C)(C)SCCNCc1ccncc1
InChIInChI=1S/C12H20N2S/c1-12(2,3)15-9-8-14-10-11-4-6-13-7-5-11/h4-7,14H,8-10H2,1-3H3
InChIKeyRQERRRRBAPHZNV-UHFFFAOYSA-N
XLogP2.70
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 52.70
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

2-tert-butylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine
CID 115614461
N,N'-bis(pyridin-4-ylmethyl)pentane-1,5-diamine
CID 101163000
2-phenylsulfanyl-N-(pyridin-4-ylmethyl)ethanamine
CID 60664698
2-tert-butylsulfanyl-N-(1H-imidazol-2-ylmethyl)ethanamine
CID 115618886
3-[(2-tert-butylsulfanylethylamino)methyl]benzoic acid
CID 122032063
N-[(4-ethylphenyl)methyl]-2-pyridin-4-ylethanamine
CID 54943545
ethane;3-methyl-N-(pyridin-4-ylmethyl)butan-1-amine
CID 156850242
2-tert-butylsulfanyl-N-[(2-chlorophenyl)methyl]ethanamine;hydrochloride
CID 115614504
N-[(2-bromophenyl)methyl]-2-tert-butylsulfanylethanamine
CID 115614485
N-(pyridin-4-ylmethyl)pent-3-yn-1-amine
CID 104806169
molecular hydrogen;N-(pyridin-4-ylmethyl)ethanamine
CID 145190725
N'-(pyridin-4-ylmethyl)hexane-1,6-diamine
CID 83959522

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-N-(pyridin-4-ylmethyl)ethanamine?
The IUPAC name of 2-tert-butylsulfanyl-N-(pyridin-4-ylmethyl)ethanamine (CID 115614501) is 2-tert-butylsulfanyl-N-(pyridin-4-ylmethyl)ethanamine.
What is the SMILES notation for 2-tert-butylsulfanyl-N-(pyridin-4-ylmethyl)ethanamine?
The canonical SMILES for 2-tert-butylsulfanyl-N-(pyridin-4-ylmethyl)ethanamine is CC(C)(C)SCCNCc1ccncc1.
What is the InChIKey of 2-tert-butylsulfanyl-N-(pyridin-4-ylmethyl)ethanamine?
The InChIKey is RQERRRRBAPHZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-12(2,3)15-9-8-14-10-11-4-6-13-7-5-11/h4-7,14H,8-10H2,1-3H3.
What are the key properties of 2-tert-butylsulfanyl-N-(pyridin-4-ylmethyl)ethanamine?
2-tert-butylsulfanyl-N-(pyridin-4-ylmethyl)ethanamine has a molecular weight of 224.37 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-N-(pyridin-4-ylmethyl)ethanamine is sourced from PubChem (CID 115614501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).