N-(isoquinolin-4-ylmethyl)-2-methoxyaniline

C17H16N2O — CID 115884033

IUPACN-(isoquinolin-4-ylmethyl)-2-methoxyaniline
SMILESCOc1ccccc1NCc1cncc2ccccc12
InChIInChI=1S/C17H16N2O/c1-20-17-9-5-4-8-16(17)19-12-14-11-18-10-13-6-2-3-7-15(13)14/h2-11,19H,12H2,1H3
InChIKeyIUMLLZXISLGOIH-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.86
Rot. Bonds4

About N-(isoquinolin-4-ylmethyl)-2-methoxyaniline

N-(isoquinolin-4-ylmethyl)-2-methoxyaniline (PubChem CID 115884033) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is N-(isoquinolin-4-ylmethyl)-2-methoxyaniline.

Molecular Properties

Compound NameN-(isoquinolin-4-ylmethyl)-2-methoxyaniline
PubChem CID115884033
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC NameN-(isoquinolin-4-ylmethyl)-2-methoxyaniline
SMILESCOc1ccccc1NCc1cncc2ccccc12
InChIInChI=1S/C17H16N2O/c1-20-17-9-5-4-8-16(17)19-12-14-11-18-10-13-6-2-3-7-15(13)14/h2-11,19H,12H2,1H3
InChIKeyIUMLLZXISLGOIH-UHFFFAOYSA-N
XLogP3.86
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline
CID 115884124
N-[(2,3-dimethoxyphenyl)methyl]-4-methoxypyridin-3-amine
CID 75430755
N-(isoquinolin-4-ylmethyl)quinolin-4-amine
CID 174877636
6-ethoxy-N-(isoquinolin-4-ylmethyl)pyridin-3-amine
CID 115748980
5-bromo-N-(isoquinolin-4-ylmethyl)-2-methylaniline
CID 115884055
N-[(2-ethylphenyl)methyl]-2-methoxyaniline
CID 62391032
N-(isoquinolin-4-ylmethyl)thiadiazol-5-amine
CID 107649727
N-(isoquinolin-4-ylmethyl)-3-(methoxymethyl)aniline
CID 115748316
2,6-dichloro-N-(isoquinolin-4-ylmethyl)aniline
CID 104503929
N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methoxyaniline
CID 68723027
5-bromo-4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline
CID 107591636
4-bromo-2-chloro-N-(isoquinolin-4-ylmethyl)aniline
CID 104503841

Frequently Asked Questions

What is the IUPAC name of N-(isoquinolin-4-ylmethyl)-2-methoxyaniline?
The IUPAC name of N-(isoquinolin-4-ylmethyl)-2-methoxyaniline (CID 115884033) is N-(isoquinolin-4-ylmethyl)-2-methoxyaniline.
What is the SMILES notation for N-(isoquinolin-4-ylmethyl)-2-methoxyaniline?
The canonical SMILES for N-(isoquinolin-4-ylmethyl)-2-methoxyaniline is COc1ccccc1NCc1cncc2ccccc12.
What is the InChIKey of N-(isoquinolin-4-ylmethyl)-2-methoxyaniline?
The InChIKey is IUMLLZXISLGOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O/c1-20-17-9-5-4-8-16(17)19-12-14-11-18-10-13-6-2-3-7-15(13)14/h2-11,19H,12H2,1H3.
What are the key properties of N-(isoquinolin-4-ylmethyl)-2-methoxyaniline?
N-(isoquinolin-4-ylmethyl)-2-methoxyaniline has a molecular weight of 264.33 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(isoquinolin-4-ylmethyl)-2-methoxyaniline is sourced from PubChem (CID 115884033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).