6-N-butyl-6-N-ethylisoquinoline-5,6-diamine

C15H21N3 — CID 106947469

IUPAC6-N-butyl-6-N-ethylisoquinoline-5,6-diamine
SMILESCCCCN(CC)c1ccc2cnccc2c1N
InChIInChI=1S/C15H21N3/c1-3-5-10-18(4-2)14-7-6-12-11-17-9-8-13(12)15(14)16/h6-9,11H,3-5,10,16H2,1-2H3
InChIKeyOFUGOFSCFPETFD-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.44
Rot. Bonds5

About 6-N-butyl-6-N-ethylisoquinoline-5,6-diamine

6-N-butyl-6-N-ethylisoquinoline-5,6-diamine (PubChem CID 106947469) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 6-N-butyl-6-N-ethylisoquinoline-5,6-diamine.

Molecular Properties

Compound Name6-N-butyl-6-N-ethylisoquinoline-5,6-diamine
PubChem CID106947469
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name6-N-butyl-6-N-ethylisoquinoline-5,6-diamine
SMILESCCCCN(CC)c1ccc2cnccc2c1N
InChIInChI=1S/C15H21N3/c1-3-5-10-18(4-2)14-7-6-12-11-17-9-8-13(12)15(14)16/h6-9,11H,3-5,10,16H2,1-2H3
InChIKeyOFUGOFSCFPETFD-UHFFFAOYSA-N
XLogP3.44
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.44
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

6-N-ethyl-6-N-(2-methylpropyl)isoquinoline-5,6-diamine
CID 106947622
3-[(5-aminoisoquinolin-6-yl)-ethylamino]-2-methylpropanenitrile
CID 106947873
N-butyl-3-chloro-N-ethylpyridin-4-amine
CID 133352222
6-N-[2-(dimethylamino)ethyl]-6-N-(2-methylpropyl)isoquinoline-5,6-diamine
CID 106947905
2-[(5-aminoisoquinolin-6-yl)-(2-amino-2-oxoethyl)amino]acetamide
CID 106948039
2-[(5-aminoisoquinolin-6-yl)-(2-methoxyethyl)amino]ethanol
CID 106948402
6-N-methyl-6-N-(2-methylsulfanylethyl)isoquinoline-5,6-diamine
CID 106948345
6-propylsulfanylisoquinolin-5-amine
CID 106948782
6-N-ethyl-6-N-(3-fluorophenyl)isoquinoline-5,6-diamine
CID 106947935
6-N-methyl-6-N-(4-methylsulfanylbutan-2-yl)isoquinoline-5,6-diamine
CID 106948452
6-N-[(4-fluorophenyl)methyl]-6-N-methylisoquinoline-5,6-diamine
CID 106947676
6-N-cycloheptyl-6-N-methylisoquinoline-5,6-diamine
CID 106947696

Frequently Asked Questions

What is the IUPAC name of 6-N-butyl-6-N-ethylisoquinoline-5,6-diamine?
The IUPAC name of 6-N-butyl-6-N-ethylisoquinoline-5,6-diamine (CID 106947469) is 6-N-butyl-6-N-ethylisoquinoline-5,6-diamine.
What is the SMILES notation for 6-N-butyl-6-N-ethylisoquinoline-5,6-diamine?
The canonical SMILES for 6-N-butyl-6-N-ethylisoquinoline-5,6-diamine is CCCCN(CC)c1ccc2cnccc2c1N.
What is the InChIKey of 6-N-butyl-6-N-ethylisoquinoline-5,6-diamine?
The InChIKey is OFUGOFSCFPETFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-3-5-10-18(4-2)14-7-6-12-11-17-9-8-13(12)15(14)16/h6-9,11H,3-5,10,16H2,1-2H3.
What are the key properties of 6-N-butyl-6-N-ethylisoquinoline-5,6-diamine?
6-N-butyl-6-N-ethylisoquinoline-5,6-diamine has a molecular weight of 243.35 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-butyl-6-N-ethylisoquinoline-5,6-diamine is sourced from PubChem (CID 106947469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).