3-methyl-5-(2-methylbutylsulfanyl)isoquinolin-8-amine

C15H20N2S — CID 107748011

IUPAC3-methyl-5-(2-methylbutylsulfanyl)isoquinolin-8-amine
SMILESCCC(C)CSc1ccc(N)c2cnc(C)cc12
InChIInChI=1S/C15H20N2S/c1-4-10(2)9-18-15-6-5-14(16)13-8-17-11(3)7-12(13)15/h5-8,10H,4,9,16H2,1-3H3
InChIKeyYOLMCSVHDCHXIY-UHFFFAOYSA-N
MW260.41 g/mol
LogP4.26
Rot. Bonds4

About 3-methyl-5-(2-methylbutylsulfanyl)isoquinolin-8-amine

3-methyl-5-(2-methylbutylsulfanyl)isoquinolin-8-amine (PubChem CID 107748011) has the molecular formula C15H20N2S and a molecular weight of 260.41 g/mol. Its IUPAC name is 3-methyl-5-(2-methylbutylsulfanyl)isoquinolin-8-amine.

Molecular Properties

Compound Name3-methyl-5-(2-methylbutylsulfanyl)isoquinolin-8-amine
PubChem CID107748011
Molecular FormulaC15H20N2S
Molecular Weight260.41 g/mol
Exact Mass260.13
IUPAC Name3-methyl-5-(2-methylbutylsulfanyl)isoquinolin-8-amine
SMILESCCC(C)CSc1ccc(N)c2cnc(C)cc12
InChIInChI=1S/C15H20N2S/c1-4-10(2)9-18-15-6-5-14(16)13-8-17-11(3)7-12(13)15/h5-8,10H,4,9,16H2,1-3H3
InChIKeyYOLMCSVHDCHXIY-UHFFFAOYSA-N
XLogP4.26
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.41
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-5-methylsulfanylisoquinolin-8-amine
CID 102714120
3-methyl-5-(1,2,4-thiadiazol-5-ylsulfanyl)isoquinolin-8-amine
CID 102714165
5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-methylisoquinolin-8-amine
CID 106921633
5-(3-fluorophenyl)sulfanyl-3-methylisoquinolin-8-amine
CID 102714159
6-methyl-2-(2-methylbutylsulfanyl)pyridin-3-amine
CID 107747976
3-methyl-5-propan-2-yloxyisoquinolin-8-amine
CID 102713795
5-N,3-dimethyl-5-N-(3-methylbutyl)isoquinoline-5,8-diamine
CID 102713155
5-(1-ethoxypropan-2-yloxy)-3-methylisoquinolin-8-amine
CID 103486457
2-methyl-6-(2-methylbutylsulfanyl)pyridin-3-amine
CID 107747992
2-methyl-3-(3-methyl-8-nitroisoquinolin-5-yl)sulfanylpropanoic acid
CID 102713978
4-methyl-3-(2-methylbutylsulfanyl)aniline
CID 79141416
3-bromo-4-(2-methylbutylsulfanyl)aniline
CID 82841459

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2-methylbutylsulfanyl)isoquinolin-8-amine?
The IUPAC name of 3-methyl-5-(2-methylbutylsulfanyl)isoquinolin-8-amine (CID 107748011) is 3-methyl-5-(2-methylbutylsulfanyl)isoquinolin-8-amine.
What is the SMILES notation for 3-methyl-5-(2-methylbutylsulfanyl)isoquinolin-8-amine?
The canonical SMILES for 3-methyl-5-(2-methylbutylsulfanyl)isoquinolin-8-amine is CCC(C)CSc1ccc(N)c2cnc(C)cc12.
What is the InChIKey of 3-methyl-5-(2-methylbutylsulfanyl)isoquinolin-8-amine?
The InChIKey is YOLMCSVHDCHXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2S/c1-4-10(2)9-18-15-6-5-14(16)13-8-17-11(3)7-12(13)15/h5-8,10H,4,9,16H2,1-3H3.
What are the key properties of 3-methyl-5-(2-methylbutylsulfanyl)isoquinolin-8-amine?
3-methyl-5-(2-methylbutylsulfanyl)isoquinolin-8-amine has a molecular weight of 260.41 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2-methylbutylsulfanyl)isoquinolin-8-amine is sourced from PubChem (CID 107748011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).