N-(isoquinolin-6-ylmethyl)-3-methoxyaniline

C17H16N2O — CID 107037607

IUPACN-(isoquinolin-6-ylmethyl)-3-methoxyaniline
SMILESCOc1cccc(NCc2ccc3cnccc3c2)c1
InChIInChI=1S/C17H16N2O/c1-20-17-4-2-3-16(10-17)19-11-13-5-6-15-12-18-8-7-14(15)9-13/h2-10,12,19H,11H2,1H3
InChIKeyXJPCVLOCGBEFQG-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.86
Rot. Bonds4

About N-(isoquinolin-6-ylmethyl)-3-methoxyaniline

N-(isoquinolin-6-ylmethyl)-3-methoxyaniline (PubChem CID 107037607) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is N-(isoquinolin-6-ylmethyl)-3-methoxyaniline.

Molecular Properties

Compound NameN-(isoquinolin-6-ylmethyl)-3-methoxyaniline
PubChem CID107037607
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC NameN-(isoquinolin-6-ylmethyl)-3-methoxyaniline
SMILESCOc1cccc(NCc2ccc3cnccc3c2)c1
InChIInChI=1S/C17H16N2O/c1-20-17-4-2-3-16(10-17)19-11-13-5-6-15-12-18-8-7-14(15)9-13/h2-10,12,19H,11H2,1H3
InChIKeyXJPCVLOCGBEFQG-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-bromo-N-(isoquinolin-6-ylmethyl)-3-methoxyaniline
CID 107038810
5-N-(isoquinolin-6-ylmethyl)-2-N,2-N-dimethylpyridine-2,5-diamine
CID 107037893
N-(isoquinolin-6-ylmethyl)-2-methoxypyridin-3-amine
CID 107037935
3,5-difluoro-N-(isoquinolin-6-ylmethyl)aniline
CID 107037597
1-N-(isoquinolin-6-ylmethyl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 107037855
N-[(4-iodophenyl)methyl]-3-methoxyaniline
CID 65478997
N-[(3-chloro-4-methoxyphenyl)methyl]-3-methoxyaniline
CID 65022380
3-methoxy-N-(pyrimidin-2-ylmethyl)aniline
CID 62698211
2,6-dichloro-4-(isoquinolin-6-ylmethylamino)phenol
CID 107679519
N-[(3-chloro-4-fluorophenyl)methyl]-3-methoxyaniline
CID 81144109
5-N-[(3-methoxyphenyl)methyl]-2-N,2-N-dimethylpyridine-2,5-diamine
CID 43690444
4-fluoro-N-[(6-methoxynaphthalen-2-yl)methyl]aniline
CID 29054094

Frequently Asked Questions

What is the IUPAC name of N-(isoquinolin-6-ylmethyl)-3-methoxyaniline?
The IUPAC name of N-(isoquinolin-6-ylmethyl)-3-methoxyaniline (CID 107037607) is N-(isoquinolin-6-ylmethyl)-3-methoxyaniline.
What is the SMILES notation for N-(isoquinolin-6-ylmethyl)-3-methoxyaniline?
The canonical SMILES for N-(isoquinolin-6-ylmethyl)-3-methoxyaniline is COc1cccc(NCc2ccc3cnccc3c2)c1.
What is the InChIKey of N-(isoquinolin-6-ylmethyl)-3-methoxyaniline?
The InChIKey is XJPCVLOCGBEFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O/c1-20-17-4-2-3-16(10-17)19-11-13-5-6-15-12-18-8-7-14(15)9-13/h2-10,12,19H,11H2,1H3.
What are the key properties of N-(isoquinolin-6-ylmethyl)-3-methoxyaniline?
N-(isoquinolin-6-ylmethyl)-3-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-6-ylmethyl)-3-methoxyaniline is sourced from PubChem (CID 107037607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).