N-(isoquinolin-4-ylmethyl)-2-(oxan-2-yl)ethanamine

C17H22N2O — CID 103992913

IUPACN-(isoquinolin-4-ylmethyl)-2-(oxan-2-yl)ethanamine
SMILESc1ccc2c(CNCCC3CCCCO3)cncc2c1
InChIInChI=1S/C17H22N2O/c1-2-7-17-14(5-1)11-19-13-15(17)12-18-9-8-16-6-3-4-10-20-16/h1-2,5,7,11,13,16,18H,3-4,6,8-10,12H2
InChIKeyUSCAKWOVYABKGD-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.28
Rot. Bonds5

About N-(isoquinolin-4-ylmethyl)-2-(oxan-2-yl)ethanamine

N-(isoquinolin-4-ylmethyl)-2-(oxan-2-yl)ethanamine (PubChem CID 103992913) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is N-(isoquinolin-4-ylmethyl)-2-(oxan-2-yl)ethanamine.

Molecular Properties

Compound NameN-(isoquinolin-4-ylmethyl)-2-(oxan-2-yl)ethanamine
PubChem CID103992913
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC NameN-(isoquinolin-4-ylmethyl)-2-(oxan-2-yl)ethanamine
SMILESc1ccc2c(CNCCC3CCCCO3)cncc2c1
InChIInChI=1S/C17H22N2O/c1-2-7-17-14(5-1)11-19-13-15(17)12-18-9-8-16-6-3-4-10-20-16/h1-2,5,7,11,13,16,18H,3-4,6,8-10,12H2
InChIKeyUSCAKWOVYABKGD-UHFFFAOYSA-N
XLogP3.28
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(isoquinolin-5-ylmethyl)-2-(oxolan-2-yl)ethanamine
CID 62824788
2-cyclobutyl-N-(isoquinolin-4-ylmethyl)ethanamine
CID 115748530
1-isoquinolin-4-yl-N-methyl-3-(oxan-2-yl)propan-1-amine
CID 115856332
1-isoquinolin-4-yl-3-(oxan-2-yl)propan-1-one
CID 114971970
N-(isoquinolin-4-ylmethyl)-1-(oxan-4-yl)methanamine
CID 112702944
3-fluoro-N-(isoquinolin-4-ylmethyl)propan-1-amine
CID 115748569
N-[(2-bromo-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 114135964
2-(oxan-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine
CID 103992948
N-[(5-fluoro-2-methylphenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 103992756
N-[(4-ethylphenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 113362830
N-[(3-methylfuran-2-yl)methyl]-2-(oxan-2-yl)ethanamine
CID 103992828
2-(4-chlorophenyl)-N-(isoquinolin-4-ylmethyl)ethanamine
CID 115748173

Frequently Asked Questions

What is the IUPAC name of N-(isoquinolin-4-ylmethyl)-2-(oxan-2-yl)ethanamine?
The IUPAC name of N-(isoquinolin-4-ylmethyl)-2-(oxan-2-yl)ethanamine (CID 103992913) is N-(isoquinolin-4-ylmethyl)-2-(oxan-2-yl)ethanamine.
What is the SMILES notation for N-(isoquinolin-4-ylmethyl)-2-(oxan-2-yl)ethanamine?
The canonical SMILES for N-(isoquinolin-4-ylmethyl)-2-(oxan-2-yl)ethanamine is c1ccc2c(CNCCC3CCCCO3)cncc2c1.
What is the InChIKey of N-(isoquinolin-4-ylmethyl)-2-(oxan-2-yl)ethanamine?
The InChIKey is USCAKWOVYABKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-2-7-17-14(5-1)11-19-13-15(17)12-18-9-8-16-6-3-4-10-20-16/h1-2,5,7,11,13,16,18H,3-4,6,8-10,12H2.
What are the key properties of N-(isoquinolin-4-ylmethyl)-2-(oxan-2-yl)ethanamine?
N-(isoquinolin-4-ylmethyl)-2-(oxan-2-yl)ethanamine has a molecular weight of 270.38 g/mol, XLogP of 3.28, 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)-2-(oxan-2-yl)ethanamine is sourced from PubChem (CID 103992913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).