N-(1-cyclopropylethenyl)-7-(2,5-dimethylphenyl)isoquinolin-3-amine

C22H22N2 — CID 129169928

IUPACN-(1-cyclopropylethenyl)-7-(2,5-dimethylphenyl)isoquinolin-3-amine
SMILESC=C(Nc1cc2ccc(-c3cc(C)ccc3C)cc2cn1)C1CC1
InChIInChI=1S/C22H22N2/c1-14-4-5-15(2)21(10-14)19-9-8-18-12-22(23-13-20(18)11-19)24-16(3)17-6-7-17/h4-5,8-13,17H,3,6-7H2,1-2H3,(H,23,24)
InChIKeyGEAZIXLDAUWOKP-UHFFFAOYSA-N
MW314.43 g/mol
LogP5.85
Rot. Bonds4

About N-(1-cyclopropylethenyl)-7-(2,5-dimethylphenyl)isoquinolin-3-amine

N-(1-cyclopropylethenyl)-7-(2,5-dimethylphenyl)isoquinolin-3-amine (PubChem CID 129169928) has the molecular formula C22H22N2 and a molecular weight of 314.43 g/mol. Its IUPAC name is N-(1-cyclopropylethenyl)-7-(2,5-dimethylphenyl)isoquinolin-3-amine.

Molecular Properties

Compound NameN-(1-cyclopropylethenyl)-7-(2,5-dimethylphenyl)isoquinolin-3-amine
PubChem CID129169928
Molecular FormulaC22H22N2
Molecular Weight314.43 g/mol
Exact Mass314.18
IUPAC NameN-(1-cyclopropylethenyl)-7-(2,5-dimethylphenyl)isoquinolin-3-amine
SMILESC=C(Nc1cc2ccc(-c3cc(C)ccc3C)cc2cn1)C1CC1
InChIInChI=1S/C22H22N2/c1-14-4-5-15(2)21(10-14)19-9-8-18-12-22(23-13-20(18)11-19)24-16(3)17-6-7-17/h4-5,8-13,17H,3,6-7H2,1-2H3,(H,23,24)
InChIKeyGEAZIXLDAUWOKP-UHFFFAOYSA-N
XLogP5.85
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.43
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylethenyl)-7-(2,5-dimethylphenyl)isoquinolin-3-amine?
The IUPAC name of N-(1-cyclopropylethenyl)-7-(2,5-dimethylphenyl)isoquinolin-3-amine (CID 129169928) is N-(1-cyclopropylethenyl)-7-(2,5-dimethylphenyl)isoquinolin-3-amine.
What is the SMILES notation for N-(1-cyclopropylethenyl)-7-(2,5-dimethylphenyl)isoquinolin-3-amine?
The canonical SMILES for N-(1-cyclopropylethenyl)-7-(2,5-dimethylphenyl)isoquinolin-3-amine is C=C(Nc1cc2ccc(-c3cc(C)ccc3C)cc2cn1)C1CC1.
What is the InChIKey of N-(1-cyclopropylethenyl)-7-(2,5-dimethylphenyl)isoquinolin-3-amine?
The InChIKey is GEAZIXLDAUWOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2/c1-14-4-5-15(2)21(10-14)19-9-8-18-12-22(23-13-20(18)11-19)24-16(3)17-6-7-17/h4-5,8-13,17H,3,6-7H2,1-2H3,(H,23,24).
What are the key properties of N-(1-cyclopropylethenyl)-7-(2,5-dimethylphenyl)isoquinolin-3-amine?
N-(1-cyclopropylethenyl)-7-(2,5-dimethylphenyl)isoquinolin-3-amine has a molecular weight of 314.43 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylethenyl)-7-(2,5-dimethylphenyl)isoquinolin-3-amine is sourced from PubChem (CID 129169928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).