3-[2-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)ethylsulfanyl]propan-1-ol

C13H20N2OS — CID 106309493

IUPAC3-[2-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)ethylsulfanyl]propan-1-ol
SMILESOCCCSCCNC1CCc2cccnc21
InChIInChI=1S/C13H20N2OS/c16-8-2-9-17-10-7-14-12-5-4-11-3-1-6-15-13(11)12/h1,3,6,12,14,16H,2,4-5,7-10H2
InChIKeyWTKZOQAQOOEXQA-UHFFFAOYSA-N
MW252.38 g/mol
LogP1.77
Rot. Bonds7

About 3-[2-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)ethylsulfanyl]propan-1-ol

3-[2-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)ethylsulfanyl]propan-1-ol (PubChem CID 106309493) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 3-[2-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)ethylsulfanyl]propan-1-ol
PubChem CID106309493
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name3-[2-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)ethylsulfanyl]propan-1-ol
SMILESOCCCSCCNC1CCc2cccnc21
InChIInChI=1S/C13H20N2OS/c16-8-2-9-17-10-7-14-12-5-4-11-3-1-6-15-13(11)12/h1,3,6,12,14,16H,2,4-5,7-10H2
InChIKeyWTKZOQAQOOEXQA-UHFFFAOYSA-N
XLogP1.77
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(5,6,7,8-tetrahydroquinolin-8-ylamino)pentan-1-ol
CID 107316747
2-[2-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)ethoxy]ethanol
CID 102772782
N-(3-methylsulfonylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-amine
CID 102773526
N-but-3-ynyl-6,7-dihydro-5H-cyclopenta[b]pyridin-7-amine
CID 102773823
N-(3-methylsulfanylbutyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-amine
CID 102774294
3-[2-[(6-methyl-2,3-dihydro-1H-inden-1-yl)amino]ethylsulfanyl]propan-1-ol
CID 103781987
3-[2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]ethylsulfanyl]propan-1-ol
CID 103781950
N-hex-5-ynyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 114158536
N'-(5,6,7,8-tetrahydroquinolin-8-yl)hexane-1,6-diamine
CID 142667915
3-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)-N-propan-2-ylpropanamide
CID 102774214
N-(3-imidazol-1-ylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-amine
CID 102772810
N-(3-ethoxypropyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 79080293

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)ethylsulfanyl]propan-1-ol (CID 106309493) is 3-[2-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)ethylsulfanyl]propan-1-ol is OCCCSCCNC1CCc2cccnc21.
What is the InChIKey of 3-[2-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)ethylsulfanyl]propan-1-ol?
The InChIKey is WTKZOQAQOOEXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c16-8-2-9-17-10-7-14-12-5-4-11-3-1-6-15-13(11)12/h1,3,6,12,14,16H,2,4-5,7-10H2.
What are the key properties of 3-[2-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)ethylsulfanyl]propan-1-ol?
3-[2-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)ethylsulfanyl]propan-1-ol has a molecular weight of 252.38 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 106309493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).