1-[1-(2-chlorophenoxy)isoquinolin-3-yl]-N-methylmethanamine

C17H15ClN2O — CID 62298180

IUPAC1-[1-(2-chlorophenoxy)isoquinolin-3-yl]-N-methylmethanamine
SMILESCNCc1cc2ccccc2c(Oc2ccccc2Cl)n1
InChIInChI=1S/C17H15ClN2O/c1-19-11-13-10-12-6-2-3-7-14(12)17(20-13)21-16-9-5-4-8-15(16)18/h2-10,19H,11H2,1H3
InChIKeyBOKXYTSIMHYWIA-UHFFFAOYSA-N
MW298.77 g/mol
LogP4.40
Rot. Bonds4

About 1-[1-(2-chlorophenoxy)isoquinolin-3-yl]-N-methylmethanamine

1-[1-(2-chlorophenoxy)isoquinolin-3-yl]-N-methylmethanamine (PubChem CID 62298180) has the molecular formula C17H15ClN2O and a molecular weight of 298.77 g/mol. Its IUPAC name is 1-[1-(2-chlorophenoxy)isoquinolin-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(2-chlorophenoxy)isoquinolin-3-yl]-N-methylmethanamine
PubChem CID62298180
Molecular FormulaC17H15ClN2O
Molecular Weight298.77 g/mol
Exact Mass298.09
IUPAC Name1-[1-(2-chlorophenoxy)isoquinolin-3-yl]-N-methylmethanamine
SMILESCNCc1cc2ccccc2c(Oc2ccccc2Cl)n1
InChIInChI=1S/C17H15ClN2O/c1-19-11-13-10-12-6-2-3-7-14(12)17(20-13)21-16-9-5-4-8-15(16)18/h2-10,19H,11H2,1H3
InChIKeyBOKXYTSIMHYWIA-UHFFFAOYSA-N
XLogP4.40
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chlorophenoxy)isoquinolin-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-(2-chlorophenoxy)isoquinolin-3-yl]-N-methylmethanamine (CID 62298180) is 1-[1-(2-chlorophenoxy)isoquinolin-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(2-chlorophenoxy)isoquinolin-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(2-chlorophenoxy)isoquinolin-3-yl]-N-methylmethanamine is CNCc1cc2ccccc2c(Oc2ccccc2Cl)n1.
What is the InChIKey of 1-[1-(2-chlorophenoxy)isoquinolin-3-yl]-N-methylmethanamine?
The InChIKey is BOKXYTSIMHYWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O/c1-19-11-13-10-12-6-2-3-7-14(12)17(20-13)21-16-9-5-4-8-15(16)18/h2-10,19H,11H2,1H3.
What are the key properties of 1-[1-(2-chlorophenoxy)isoquinolin-3-yl]-N-methylmethanamine?
1-[1-(2-chlorophenoxy)isoquinolin-3-yl]-N-methylmethanamine has a molecular weight of 298.77 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chlorophenoxy)isoquinolin-3-yl]-N-methylmethanamine is sourced from PubChem (CID 62298180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).