3-[[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]sulfanyl]-2-methylpropan-1-ol

C13H22N2O2S — CID 80650754

IUPAC3-[[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]sulfanyl]-2-methylpropan-1-ol
SMILESCOCCNCc1ccc(SCC(C)CO)nc1
InChIInChI=1S/C13H22N2O2S/c1-11(9-16)10-18-13-4-3-12(8-15-13)7-14-5-6-17-2/h3-4,8,11,14,16H,5-7,9-10H2,1-2H3
InChIKeyJDJXFIQPHVMLOQ-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.54
Rot. Bonds9

About 3-[[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]sulfanyl]-2-methylpropan-1-ol

3-[[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]sulfanyl]-2-methylpropan-1-ol (PubChem CID 80650754) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-[[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]sulfanyl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]sulfanyl]-2-methylpropan-1-ol
PubChem CID80650754
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name3-[[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]sulfanyl]-2-methylpropan-1-ol
SMILESCOCCNCc1ccc(SCC(C)CO)nc1
InChIInChI=1S/C13H22N2O2S/c1-11(9-16)10-18-13-4-3-12(8-15-13)7-14-5-6-17-2/h3-4,8,11,14,16H,5-7,9-10H2,1-2H3
InChIKeyJDJXFIQPHVMLOQ-UHFFFAOYSA-N
XLogP1.54
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[[5-(propylaminomethyl)-2-pyridinyl]sulfanyl]propan-1-ol
CID 80651178
2-[[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]sulfanyl]acetamide
CID 114231429
N-[[6-[2-(dimethylamino)ethylsulfanyl]-3-pyridinyl]methyl]-2-methoxyethanamine
CID 80651024
3-[(5-methoxy-2-pyridinyl)sulfanyl]-2-methylpropan-1-ol
CID 106504352
2-methoxy-N-[(6-phenylsulfanyl-3-pyridinyl)methyl]ethanamine
CID 80639378
N-[[6-[(5-bromo-2-pyridinyl)sulfanyl]-3-pyridinyl]methyl]-2-methoxyethanamine
CID 80650841
2-methoxy-N-[(6-pyrimidin-4-ylsulfanyl-3-pyridinyl)methyl]ethanamine
CID 80651407
2-methoxy-N-[[6-(4-methoxyphenyl)sulfanyl-3-pyridinyl]methyl]ethanamine
CID 80628728
2-methyl-N-[[6-(2-methylpropylsulfanyl)-3-pyridinyl]methyl]propan-1-amine
CID 80639485
2-methoxy-N-[[6-(1,3-thiazol-2-ylsulfanyl)-3-pyridinyl]methyl]ethanamine
CID 80651411
3-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-2-methylpropan-1-ol
CID 114864971
N-[[6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-pyridinyl]methyl]-2-methoxyethanamine
CID 106926746

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]sulfanyl]-2-methylpropan-1-ol?
The IUPAC name of 3-[[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]sulfanyl]-2-methylpropan-1-ol (CID 80650754) is 3-[[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]sulfanyl]-2-methylpropan-1-ol.
What is the SMILES notation for 3-[[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]sulfanyl]-2-methylpropan-1-ol?
The canonical SMILES for 3-[[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]sulfanyl]-2-methylpropan-1-ol is COCCNCc1ccc(SCC(C)CO)nc1.
What is the InChIKey of 3-[[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]sulfanyl]-2-methylpropan-1-ol?
The InChIKey is JDJXFIQPHVMLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-11(9-16)10-18-13-4-3-12(8-15-13)7-14-5-6-17-2/h3-4,8,11,14,16H,5-7,9-10H2,1-2H3.
What are the key properties of 3-[[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]sulfanyl]-2-methylpropan-1-ol?
3-[[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]sulfanyl]-2-methylpropan-1-ol has a molecular weight of 270.40 g/mol, XLogP of 1.54, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]sulfanyl]-2-methylpropan-1-ol is sourced from PubChem (CID 80650754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).