N-(isoquinolin-4-ylmethyl)-3-(methoxymethyl)aniline

C18H18N2O — CID 115748316

IUPACN-(isoquinolin-4-ylmethyl)-3-(methoxymethyl)aniline
SMILESCOCc1cccc(NCc2cncc3ccccc23)c1
InChIInChI=1S/C18H18N2O/c1-21-13-14-5-4-7-17(9-14)20-12-16-11-19-10-15-6-2-3-8-18(15)16/h2-11,20H,12-13H2,1H3
InChIKeyGOGCSZBZHUMCOG-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.99
Rot. Bonds5

About N-(isoquinolin-4-ylmethyl)-3-(methoxymethyl)aniline

N-(isoquinolin-4-ylmethyl)-3-(methoxymethyl)aniline (PubChem CID 115748316) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is N-(isoquinolin-4-ylmethyl)-3-(methoxymethyl)aniline.

Molecular Properties

Compound NameN-(isoquinolin-4-ylmethyl)-3-(methoxymethyl)aniline
PubChem CID115748316
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC NameN-(isoquinolin-4-ylmethyl)-3-(methoxymethyl)aniline
SMILESCOCc1cccc(NCc2cncc3ccccc23)c1
InChIInChI=1S/C18H18N2O/c1-21-13-14-5-4-7-17(9-14)20-12-16-11-19-10-15-6-2-3-8-18(15)16/h2-11,20H,12-13H2,1H3
InChIKeyGOGCSZBZHUMCOG-UHFFFAOYSA-N
XLogP3.99
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(methoxymethyl)-N-[(1-methylindol-3-yl)methyl]aniline
CID 107234938
N-benzyl-3-(methoxymethyl)aniline
CID 43672166
3-(methoxymethyl)-N-(naphthalen-2-ylmethyl)aniline
CID 43672062
4-[[3-(methoxymethyl)anilino]methyl]benzene-1,3-diol
CID 43672155
3-iodo-N-(isoquinolin-4-ylmethyl)-4-methylaniline
CID 115748309
N-(isoquinolin-4-ylmethyl)-2-methoxyaniline
CID 115884033
6-ethoxy-N-(isoquinolin-4-ylmethyl)pyridin-3-amine
CID 115748980
4-amino-2-[[3-(methoxymethyl)anilino]methyl]phenol
CID 70009939
N-(isoquinolin-4-ylmethyl)-1-methylpyrazol-4-amine
CID 112702946
3-(methoxymethyl)-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 43672041
3-(methoxymethyl)-N-[(2-methoxy-5-methylphenyl)methyl]aniline
CID 43672260
N-[(4-chloro-2-methylphenyl)methyl]-3-(methoxymethyl)aniline
CID 104854025

Frequently Asked Questions

What is the IUPAC name of N-(isoquinolin-4-ylmethyl)-3-(methoxymethyl)aniline?
The IUPAC name of N-(isoquinolin-4-ylmethyl)-3-(methoxymethyl)aniline (CID 115748316) is N-(isoquinolin-4-ylmethyl)-3-(methoxymethyl)aniline.
What is the SMILES notation for N-(isoquinolin-4-ylmethyl)-3-(methoxymethyl)aniline?
The canonical SMILES for N-(isoquinolin-4-ylmethyl)-3-(methoxymethyl)aniline is COCc1cccc(NCc2cncc3ccccc23)c1.
What is the InChIKey of N-(isoquinolin-4-ylmethyl)-3-(methoxymethyl)aniline?
The InChIKey is GOGCSZBZHUMCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c1-21-13-14-5-4-7-17(9-14)20-12-16-11-19-10-15-6-2-3-8-18(15)16/h2-11,20H,12-13H2,1H3.
What are the key properties of N-(isoquinolin-4-ylmethyl)-3-(methoxymethyl)aniline?
N-(isoquinolin-4-ylmethyl)-3-(methoxymethyl)aniline has a molecular weight of 278.36 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(isoquinolin-4-ylmethyl)-3-(methoxymethyl)aniline is sourced from PubChem (CID 115748316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).