1-isoquinolin-4-yl-N-(2-methoxyethyl)-N-methylethane-1,2-diamine

C15H21N3O — CID 104504092

IUPAC1-isoquinolin-4-yl-N-(2-methoxyethyl)-N-methylethane-1,2-diamine
SMILESCOCCN(C)C(CN)c1cncc2ccccc12
InChIInChI=1S/C15H21N3O/c1-18(7-8-19-2)15(9-16)14-11-17-10-12-5-3-4-6-13(12)14/h3-6,10-11,15H,7-9,16H2,1-2H3
InChIKeyBQFCRFSJXISZAY-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.81
Rot. Bonds6

About 1-isoquinolin-4-yl-N-(2-methoxyethyl)-N-methylethane-1,2-diamine

1-isoquinolin-4-yl-N-(2-methoxyethyl)-N-methylethane-1,2-diamine (PubChem CID 104504092) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-isoquinolin-4-yl-N-(2-methoxyethyl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-isoquinolin-4-yl-N-(2-methoxyethyl)-N-methylethane-1,2-diamine
PubChem CID104504092
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name1-isoquinolin-4-yl-N-(2-methoxyethyl)-N-methylethane-1,2-diamine
SMILESCOCCN(C)C(CN)c1cncc2ccccc12
InChIInChI=1S/C15H21N3O/c1-18(7-8-19-2)15(9-16)14-11-17-10-12-5-3-4-6-13(12)14/h3-6,10-11,15H,7-9,16H2,1-2H3
InChIKeyBQFCRFSJXISZAY-UHFFFAOYSA-N
XLogP1.81
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-4-yl-N-(2-methoxyethyl)-N-methylethane-1,2-diamine?
The IUPAC name of 1-isoquinolin-4-yl-N-(2-methoxyethyl)-N-methylethane-1,2-diamine (CID 104504092) is 1-isoquinolin-4-yl-N-(2-methoxyethyl)-N-methylethane-1,2-diamine.
What is the SMILES notation for 1-isoquinolin-4-yl-N-(2-methoxyethyl)-N-methylethane-1,2-diamine?
The canonical SMILES for 1-isoquinolin-4-yl-N-(2-methoxyethyl)-N-methylethane-1,2-diamine is COCCN(C)C(CN)c1cncc2ccccc12.
What is the InChIKey of 1-isoquinolin-4-yl-N-(2-methoxyethyl)-N-methylethane-1,2-diamine?
The InChIKey is BQFCRFSJXISZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-18(7-8-19-2)15(9-16)14-11-17-10-12-5-3-4-6-13(12)14/h3-6,10-11,15H,7-9,16H2,1-2H3.
What are the key properties of 1-isoquinolin-4-yl-N-(2-methoxyethyl)-N-methylethane-1,2-diamine?
1-isoquinolin-4-yl-N-(2-methoxyethyl)-N-methylethane-1,2-diamine has a molecular weight of 259.35 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-4-yl-N-(2-methoxyethyl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 104504092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).