6-ethyl-5,7-dimethylisoquinolin-1-amine;2-methylbutane

C18H28N2 — CID 171089738

IUPAC6-ethyl-5,7-dimethylisoquinolin-1-amine;2-methylbutane
SMILESCCC(C)C.CCc1c(C)cc2c(N)nccc2c1C
InChIInChI=1S/C13H16N2.C5H12/c1-4-10-8(2)7-12-11(9(10)3)5-6-15-13(12)14;1-4-5(2)3/h5-7H,4H2,1-3H3,(H2,14,15);5H,4H2,1-3H3
InChIKeyDKPUMMSLEQWNHF-UHFFFAOYSA-N
MW272.44 g/mol
LogP5.05
Rot. Bonds2

About 6-ethyl-5,7-dimethylisoquinolin-1-amine;2-methylbutane

6-ethyl-5,7-dimethylisoquinolin-1-amine;2-methylbutane (PubChem CID 171089738) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 6-ethyl-5,7-dimethylisoquinolin-1-amine;2-methylbutane.

Molecular Properties

Compound Name6-ethyl-5,7-dimethylisoquinolin-1-amine;2-methylbutane
PubChem CID171089738
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC Name6-ethyl-5,7-dimethylisoquinolin-1-amine;2-methylbutane
SMILESCCC(C)C.CCc1c(C)cc2c(N)nccc2c1C
InChIInChI=1S/C13H16N2.C5H12/c1-4-10-8(2)7-12-11(9(10)3)5-6-15-13(12)14;1-4-5(2)3/h5-7H,4H2,1-3H3,(H2,14,15);5H,4H2,1-3H3
InChIKeyDKPUMMSLEQWNHF-UHFFFAOYSA-N
XLogP5.05
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.44
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5,7-dimethylisoquinolin-1-amine;2-methylbutane?
The IUPAC name of 6-ethyl-5,7-dimethylisoquinolin-1-amine;2-methylbutane (CID 171089738) is 6-ethyl-5,7-dimethylisoquinolin-1-amine;2-methylbutane.
What is the SMILES notation for 6-ethyl-5,7-dimethylisoquinolin-1-amine;2-methylbutane?
The canonical SMILES for 6-ethyl-5,7-dimethylisoquinolin-1-amine;2-methylbutane is CCC(C)C.CCc1c(C)cc2c(N)nccc2c1C.
What is the InChIKey of 6-ethyl-5,7-dimethylisoquinolin-1-amine;2-methylbutane?
The InChIKey is DKPUMMSLEQWNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2.C5H12/c1-4-10-8(2)7-12-11(9(10)3)5-6-15-13(12)14;1-4-5(2)3/h5-7H,4H2,1-3H3,(H2,14,15);5H,4H2,1-3H3.
What are the key properties of 6-ethyl-5,7-dimethylisoquinolin-1-amine;2-methylbutane?
6-ethyl-5,7-dimethylisoquinolin-1-amine;2-methylbutane has a molecular weight of 272.44 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5,7-dimethylisoquinolin-1-amine;2-methylbutane is sourced from PubChem (CID 171089738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).