3-[2-(isoquinolin-1-ylamino)ethylsulfanyl]propan-1-ol

C14H18N2OS — CID 106307359

IUPAC3-[2-(isoquinolin-1-ylamino)ethylsulfanyl]propan-1-ol
SMILESOCCCSCCNc1nccc2ccccc12
InChIInChI=1S/C14H18N2OS/c17-9-3-10-18-11-8-16-14-13-5-2-1-4-12(13)6-7-15-14/h1-2,4-7,17H,3,8-11H2,(H,15,16)
InChIKeyUSJKGOWBFWRELF-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.76
Rot. Bonds7

About 3-[2-(isoquinolin-1-ylamino)ethylsulfanyl]propan-1-ol

3-[2-(isoquinolin-1-ylamino)ethylsulfanyl]propan-1-ol (PubChem CID 106307359) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 3-[2-(isoquinolin-1-ylamino)ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-(isoquinolin-1-ylamino)ethylsulfanyl]propan-1-ol
PubChem CID106307359
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name3-[2-(isoquinolin-1-ylamino)ethylsulfanyl]propan-1-ol
SMILESOCCCSCCNc1nccc2ccccc12
InChIInChI=1S/C14H18N2OS/c17-9-3-10-18-11-8-16-14-13-5-2-1-4-12(13)6-7-15-14/h1-2,4-7,17H,3,8-11H2,(H,15,16)
InChIKeyUSJKGOWBFWRELF-UHFFFAOYSA-N
XLogP2.76
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.76
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

3-[2-[(2-aminoquinazolin-4-yl)amino]ethylsulfanyl]propan-1-ol
CID 106311755
3-[2-(pyrazolo[1,5-a]pyrazin-4-ylamino)ethylsulfanyl]propan-1-ol
CID 106307415
N-[2-(3-hydroxypropylsulfanyl)ethyl]naphthalene-1-carboxamide
CID 103767307
2-[2-(3-hydroxypropylsulfanyl)ethylamino]quinoline-3-carboxylic acid
CID 106307589
3-[2-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
CID 106311818
3-[2-(3-hydroxypropylsulfanyl)ethylamino]-1-methylpyrazin-2-one
CID 103696656
3-[2-[(8-nitroquinolin-4-yl)amino]ethylsulfanyl]propan-1-ol
CID 106307225
N-[2-(isoquinolin-1-ylamino)ethyl]-N'-naphthalen-1-ylethane-1,2-diamine
CID 67942505
N-isoquinolin-1-yl-N',N'-dimethylethane-1,2-diamine;dihydrate;dihydrobromide
CID 51057783
3-[2-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)ethylsulfanyl]propan-1-ol
CID 103710809
3-[2-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol
CID 106311745
3-[2-[(6-fluoro-2-pyridinyl)amino]ethylsulfanyl]propan-1-ol
CID 103702970

Frequently Asked Questions

What is the IUPAC name of 3-[2-(isoquinolin-1-ylamino)ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-(isoquinolin-1-ylamino)ethylsulfanyl]propan-1-ol (CID 106307359) is 3-[2-(isoquinolin-1-ylamino)ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-(isoquinolin-1-ylamino)ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-(isoquinolin-1-ylamino)ethylsulfanyl]propan-1-ol is OCCCSCCNc1nccc2ccccc12.
What is the InChIKey of 3-[2-(isoquinolin-1-ylamino)ethylsulfanyl]propan-1-ol?
The InChIKey is USJKGOWBFWRELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c17-9-3-10-18-11-8-16-14-13-5-2-1-4-12(13)6-7-15-14/h1-2,4-7,17H,3,8-11H2,(H,15,16).
What are the key properties of 3-[2-(isoquinolin-1-ylamino)ethylsulfanyl]propan-1-ol?
3-[2-(isoquinolin-1-ylamino)ethylsulfanyl]propan-1-ol has a molecular weight of 262.38 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(isoquinolin-1-ylamino)ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 106307359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).