1-isoquinolin-5-yl-2-propylsulfanylethanamine

C14H18N2S — CID 65128548

IUPAC1-isoquinolin-5-yl-2-propylsulfanylethanamine
SMILESCCCSCC(N)c1cccc2cnccc12
InChIInChI=1S/C14H18N2S/c1-2-8-17-10-14(15)13-5-3-4-11-9-16-7-6-12(11)13/h3-7,9,14H,2,8,10,15H2,1H3
InChIKeyHUHNBWWZMQRNTD-UHFFFAOYSA-N
MW246.38 g/mol
LogP3.38
Rot. Bonds5

About 1-isoquinolin-5-yl-2-propylsulfanylethanamine

1-isoquinolin-5-yl-2-propylsulfanylethanamine (PubChem CID 65128548) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 1-isoquinolin-5-yl-2-propylsulfanylethanamine.

Molecular Properties

Compound Name1-isoquinolin-5-yl-2-propylsulfanylethanamine
PubChem CID65128548
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name1-isoquinolin-5-yl-2-propylsulfanylethanamine
SMILESCCCSCC(N)c1cccc2cnccc12
InChIInChI=1S/C14H18N2S/c1-2-8-17-10-14(15)13-5-3-4-11-9-16-7-6-12(11)13/h3-7,9,14H,2,8,10,15H2,1H3
InChIKeyHUHNBWWZMQRNTD-UHFFFAOYSA-N
XLogP3.38
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 53.38
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

1-naphthalen-1-yl-2-propylsulfanylethanamine
CID 64614496
(1S)-1-isoquinolin-5-ylpropan-1-amine
CID 55253697
N-(1-isoquinolin-5-yl-2-propylsulfanylethyl)propan-1-amine
CID 65129160
2-amino-2-isoquinolin-5-ylethanol
CID 55271452
2-(4-bromophenyl)sulfanyl-1-isoquinolin-5-ylethanamine
CID 66055100
N',N'-diethyl-1-isoquinolin-5-ylpropane-1,3-diamine
CID 79086923
2-ethylsulfanyl-1-isoquinolin-4-ylethanamine
CID 65128258
1-isoquinolin-5-yl-2-methylbutan-1-amine
CID 63719434
1-isoquinolin-5-yl-2-pyridin-3-ylethanamine
CID 62814184
(1-isoquinolin-5-yl-2,2-dimethylbutyl)hydrazine
CID 105303126
(1-isoquinolin-5-yl-2-methylsulfanylethyl)hydrazine
CID 105213991
(1-ethylcyclopentyl)-isoquinolin-5-ylmethanamine
CID 115853123

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-5-yl-2-propylsulfanylethanamine?
The IUPAC name of 1-isoquinolin-5-yl-2-propylsulfanylethanamine (CID 65128548) is 1-isoquinolin-5-yl-2-propylsulfanylethanamine.
What is the SMILES notation for 1-isoquinolin-5-yl-2-propylsulfanylethanamine?
The canonical SMILES for 1-isoquinolin-5-yl-2-propylsulfanylethanamine is CCCSCC(N)c1cccc2cnccc12.
What is the InChIKey of 1-isoquinolin-5-yl-2-propylsulfanylethanamine?
The InChIKey is HUHNBWWZMQRNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c1-2-8-17-10-14(15)13-5-3-4-11-9-16-7-6-12(11)13/h3-7,9,14H,2,8,10,15H2,1H3.
What are the key properties of 1-isoquinolin-5-yl-2-propylsulfanylethanamine?
1-isoquinolin-5-yl-2-propylsulfanylethanamine has a molecular weight of 246.38 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-5-yl-2-propylsulfanylethanamine is sourced from PubChem (CID 65128548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).