N-(isoquinolin-5-ylmethyl)-5-methylsulfanylpentan-1-amine

C16H22N2S — CID 104923096

IUPACN-(isoquinolin-5-ylmethyl)-5-methylsulfanylpentan-1-amine
SMILESCSCCCCCNCc1cccc2cnccc12
InChIInChI=1S/C16H22N2S/c1-19-11-4-2-3-9-17-12-14-6-5-7-15-13-18-10-8-16(14)15/h5-8,10,13,17H,2-4,9,11-12H2,1H3
InChIKeyUQWSXTGNHHWHRL-UHFFFAOYSA-N
MW274.43 g/mol
LogP3.86
Rot. Bonds8

About N-(isoquinolin-5-ylmethyl)-5-methylsulfanylpentan-1-amine

N-(isoquinolin-5-ylmethyl)-5-methylsulfanylpentan-1-amine (PubChem CID 104923096) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is N-(isoquinolin-5-ylmethyl)-5-methylsulfanylpentan-1-amine.

Molecular Properties

Compound NameN-(isoquinolin-5-ylmethyl)-5-methylsulfanylpentan-1-amine
PubChem CID104923096
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC NameN-(isoquinolin-5-ylmethyl)-5-methylsulfanylpentan-1-amine
SMILESCSCCCCCNCc1cccc2cnccc12
InChIInChI=1S/C16H22N2S/c1-19-11-4-2-3-9-17-12-14-6-5-7-15-13-18-10-8-16(14)15/h5-8,10,13,17H,2-4,9,11-12H2,1H3
InChIKeyUQWSXTGNHHWHRL-UHFFFAOYSA-N
XLogP3.86
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.86
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

N-(isoquinolin-5-ylmethyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 62823909
2-butoxy-N-(isoquinolin-5-ylmethyl)ethanamine
CID 62824958
3-(cyclopropylmethoxy)-N-(isoquinolin-5-ylmethyl)propan-1-amine
CID 62823710
ethyl 4-(isoquinolin-5-ylmethylamino)butanoate
CID 64580463
N-(isoquinolin-5-ylmethyl)-2-(1,3-thiazol-2-yl)ethanamine
CID 63242304
N-(isoquinolin-5-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine
CID 104626991
N-[(2,3-dimethylphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639268
3-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol
CID 115978613
N-[(2-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639168
N-(3-isoquinolin-5-ylpropyl)-2-methylpropan-1-amine
CID 64505408
1-(2,2-dimethylcyclopropyl)-N-(isoquinolin-5-ylmethyl)methanamine
CID 113381730
N-(naphthalen-1-ylmethyl)decan-1-amine;hydrochloride
CID 118513338

Frequently Asked Questions

What is the IUPAC name of N-(isoquinolin-5-ylmethyl)-5-methylsulfanylpentan-1-amine?
The IUPAC name of N-(isoquinolin-5-ylmethyl)-5-methylsulfanylpentan-1-amine (CID 104923096) is N-(isoquinolin-5-ylmethyl)-5-methylsulfanylpentan-1-amine.
What is the SMILES notation for N-(isoquinolin-5-ylmethyl)-5-methylsulfanylpentan-1-amine?
The canonical SMILES for N-(isoquinolin-5-ylmethyl)-5-methylsulfanylpentan-1-amine is CSCCCCCNCc1cccc2cnccc12.
What is the InChIKey of N-(isoquinolin-5-ylmethyl)-5-methylsulfanylpentan-1-amine?
The InChIKey is UQWSXTGNHHWHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S/c1-19-11-4-2-3-9-17-12-14-6-5-7-15-13-18-10-8-16(14)15/h5-8,10,13,17H,2-4,9,11-12H2,1H3.
What are the key properties of N-(isoquinolin-5-ylmethyl)-5-methylsulfanylpentan-1-amine?
N-(isoquinolin-5-ylmethyl)-5-methylsulfanylpentan-1-amine has a molecular weight of 274.43 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(isoquinolin-5-ylmethyl)-5-methylsulfanylpentan-1-amine is sourced from PubChem (CID 104923096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).