N-(1-isoquinolin-5-yl-2-propylsulfanylethyl)propan-1-amine

C17H24N2S — CID 65129160

IUPACN-(1-isoquinolin-5-yl-2-propylsulfanylethyl)propan-1-amine
SMILESCCCNC(CSCCC)c1cccc2cnccc12
InChIInChI=1S/C17H24N2S/c1-3-9-19-17(13-20-11-4-2)16-7-5-6-14-12-18-10-8-15(14)16/h5-8,10,12,17,19H,3-4,9,11,13H2,1-2H3
InChIKeyLBGWFCURFWFZKP-UHFFFAOYSA-N
MW288.46 g/mol
LogP4.42
Rot. Bonds8

About N-(1-isoquinolin-5-yl-2-propylsulfanylethyl)propan-1-amine

N-(1-isoquinolin-5-yl-2-propylsulfanylethyl)propan-1-amine (PubChem CID 65129160) has the molecular formula C17H24N2S and a molecular weight of 288.46 g/mol. Its IUPAC name is N-(1-isoquinolin-5-yl-2-propylsulfanylethyl)propan-1-amine.

Molecular Properties

Compound NameN-(1-isoquinolin-5-yl-2-propylsulfanylethyl)propan-1-amine
PubChem CID65129160
Molecular FormulaC17H24N2S
Molecular Weight288.46 g/mol
Exact Mass288.17
IUPAC NameN-(1-isoquinolin-5-yl-2-propylsulfanylethyl)propan-1-amine
SMILESCCCNC(CSCCC)c1cccc2cnccc12
InChIInChI=1S/C17H24N2S/c1-3-9-19-17(13-20-11-4-2)16-7-5-6-14-12-18-10-8-15(14)16/h5-8,10,12,17,19H,3-4,9,11,13H2,1-2H3
InChIKeyLBGWFCURFWFZKP-UHFFFAOYSA-N
XLogP4.42
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(1-isoquinolin-5-yl-2-propylsulfanylethyl)propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-isoquinolin-5-yl-2-propan-2-ylsulfanylethyl)propan-1-amine
CID 65132080
1-isoquinolin-5-yl-2-propylsulfanylethanamine
CID 65128548
N-[isoquinolin-5-yl(pyridin-4-yl)methyl]propan-1-amine
CID 62814161
N-(2-butan-2-ylsulfanyl-1-isoquinolin-8-ylethyl)propan-1-amine
CID 103143600
N-[2-propylsulfanyl-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]propan-1-amine
CID 102708209
1-isoquinolin-5-yl-2-methyl-N-propylbutan-1-amine
CID 55229984
(1-isoquinolin-5-yl-2-methylsulfanylethyl)hydrazine
CID 105213991
N-[(5-bromofuran-2-yl)-isoquinolin-5-ylmethyl]propan-1-amine
CID 115852979
N-[(5-iodothiophen-3-yl)-isoquinolin-5-ylmethyl]propan-1-amine
CID 115853076
4,4,4-trifluoro-1-isoquinolin-8-yl-N-propylbutan-1-amine
CID 103136036
N-(2-butan-2-ylsulfanyl-1-isoquinolin-4-ylethyl)propan-1-amine
CID 65140966
N-ethyl-1-naphthalen-1-yl-2-pentylsulfanylethanamine
CID 107762967

Frequently Asked Questions

What is the IUPAC name of N-(1-isoquinolin-5-yl-2-propylsulfanylethyl)propan-1-amine?
The IUPAC name of N-(1-isoquinolin-5-yl-2-propylsulfanylethyl)propan-1-amine (CID 65129160) is N-(1-isoquinolin-5-yl-2-propylsulfanylethyl)propan-1-amine.
What is the SMILES notation for N-(1-isoquinolin-5-yl-2-propylsulfanylethyl)propan-1-amine?
The canonical SMILES for N-(1-isoquinolin-5-yl-2-propylsulfanylethyl)propan-1-amine is CCCNC(CSCCC)c1cccc2cnccc12.
What is the InChIKey of N-(1-isoquinolin-5-yl-2-propylsulfanylethyl)propan-1-amine?
The InChIKey is LBGWFCURFWFZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2S/c1-3-9-19-17(13-20-11-4-2)16-7-5-6-14-12-18-10-8-15(14)16/h5-8,10,12,17,19H,3-4,9,11,13H2,1-2H3.
What are the key properties of N-(1-isoquinolin-5-yl-2-propylsulfanylethyl)propan-1-amine?
N-(1-isoquinolin-5-yl-2-propylsulfanylethyl)propan-1-amine has a molecular weight of 288.46 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-isoquinolin-5-yl-2-propylsulfanylethyl)propan-1-amine is sourced from PubChem (CID 65129160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).