6-N-methyl-6-N-(4-methylsulfanylbutan-2-yl)isoquinoline-5,6-diamine

C15H21N3S — CID 106948452

IUPAC6-N-methyl-6-N-(4-methylsulfanylbutan-2-yl)isoquinoline-5,6-diamine
SMILESCSCCC(C)N(C)c1ccc2cnccc2c1N
InChIInChI=1S/C15H21N3S/c1-11(7-9-19-3)18(2)14-5-4-12-10-17-8-6-13(12)15(14)16/h4-6,8,10-11H,7,9,16H2,1-3H3
InChIKeyHBYBFPRUYHEKKY-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.39
Rot. Bonds5

About 6-N-methyl-6-N-(4-methylsulfanylbutan-2-yl)isoquinoline-5,6-diamine

6-N-methyl-6-N-(4-methylsulfanylbutan-2-yl)isoquinoline-5,6-diamine (PubChem CID 106948452) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 6-N-methyl-6-N-(4-methylsulfanylbutan-2-yl)isoquinoline-5,6-diamine.

Molecular Properties

Compound Name6-N-methyl-6-N-(4-methylsulfanylbutan-2-yl)isoquinoline-5,6-diamine
PubChem CID106948452
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name6-N-methyl-6-N-(4-methylsulfanylbutan-2-yl)isoquinoline-5,6-diamine
SMILESCSCCC(C)N(C)c1ccc2cnccc2c1N
InChIInChI=1S/C15H21N3S/c1-11(7-9-19-3)18(2)14-5-4-12-10-17-8-6-13(12)15(14)16/h4-6,8,10-11H,7,9,16H2,1-3H3
InChIKeyHBYBFPRUYHEKKY-UHFFFAOYSA-N
XLogP3.39
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-N-methyl-6-N-(2-methylsulfanylethyl)isoquinoline-5,6-diamine
CID 106948345
6-N-ethyl-6-N-(2-methylpropyl)isoquinoline-5,6-diamine
CID 106947622
6-propylsulfanylisoquinolin-5-amine
CID 106948782
6-N-[4-(dimethylamino)butan-2-yl]isoquinoline-5,6-diamine
CID 106947839
6-N-[2-(dimethylamino)ethyl]-6-N-(2-methylpropyl)isoquinoline-5,6-diamine
CID 106947905
6-N-cycloheptyl-6-N-methylisoquinoline-5,6-diamine
CID 106947696
3-[(5-aminoisoquinolin-6-yl)-ethylamino]-2-methylpropanenitrile
CID 106947873
6-N-butyl-6-N-ethylisoquinoline-5,6-diamine
CID 106947469
2-[(5-aminoisoquinolin-6-yl)-propan-2-ylamino]acetamide
CID 106947872
6-N-[(4-fluorophenyl)methyl]-6-N-methylisoquinoline-5,6-diamine
CID 106947676
6-N-methyl-6-N-[(1-methylimidazol-2-yl)methyl]isoquinoline-5,6-diamine
CID 106948056
2-[(5-aminoisoquinolin-6-yl)-(2-amino-2-oxoethyl)amino]acetamide
CID 106948039

Frequently Asked Questions

What is the IUPAC name of 6-N-methyl-6-N-(4-methylsulfanylbutan-2-yl)isoquinoline-5,6-diamine?
The IUPAC name of 6-N-methyl-6-N-(4-methylsulfanylbutan-2-yl)isoquinoline-5,6-diamine (CID 106948452) is 6-N-methyl-6-N-(4-methylsulfanylbutan-2-yl)isoquinoline-5,6-diamine.
What is the SMILES notation for 6-N-methyl-6-N-(4-methylsulfanylbutan-2-yl)isoquinoline-5,6-diamine?
The canonical SMILES for 6-N-methyl-6-N-(4-methylsulfanylbutan-2-yl)isoquinoline-5,6-diamine is CSCCC(C)N(C)c1ccc2cnccc2c1N.
What is the InChIKey of 6-N-methyl-6-N-(4-methylsulfanylbutan-2-yl)isoquinoline-5,6-diamine?
The InChIKey is HBYBFPRUYHEKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-11(7-9-19-3)18(2)14-5-4-12-10-17-8-6-13(12)15(14)16/h4-6,8,10-11H,7,9,16H2,1-3H3.
What are the key properties of 6-N-methyl-6-N-(4-methylsulfanylbutan-2-yl)isoquinoline-5,6-diamine?
6-N-methyl-6-N-(4-methylsulfanylbutan-2-yl)isoquinoline-5,6-diamine has a molecular weight of 275.42 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-methyl-6-N-(4-methylsulfanylbutan-2-yl)isoquinoline-5,6-diamine is sourced from PubChem (CID 106948452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).