N-(isoquinolin-5-ylmethyl)-2-(oxolan-2-yl)ethanamine

C16H20N2O — CID 62824788

IUPACN-(isoquinolin-5-ylmethyl)-2-(oxolan-2-yl)ethanamine
SMILESc1cc(CNCCC2CCCO2)c2ccncc2c1
InChIInChI=1S/C16H20N2O/c1-3-13(16-7-9-18-12-14(16)4-1)11-17-8-6-15-5-2-10-19-15/h1,3-4,7,9,12,15,17H,2,5-6,8,10-11H2
InChIKeyFBJFOXHIWKZLRI-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.89
Rot. Bonds5

About N-(isoquinolin-5-ylmethyl)-2-(oxolan-2-yl)ethanamine

N-(isoquinolin-5-ylmethyl)-2-(oxolan-2-yl)ethanamine (PubChem CID 62824788) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is N-(isoquinolin-5-ylmethyl)-2-(oxolan-2-yl)ethanamine.

Molecular Properties

Compound NameN-(isoquinolin-5-ylmethyl)-2-(oxolan-2-yl)ethanamine
PubChem CID62824788
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC NameN-(isoquinolin-5-ylmethyl)-2-(oxolan-2-yl)ethanamine
SMILESc1cc(CNCCC2CCCO2)c2ccncc2c1
InChIInChI=1S/C16H20N2O/c1-3-13(16-7-9-18-12-14(16)4-1)11-17-8-6-15-5-2-10-19-15/h1,3-4,7,9,12,15,17H,2,5-6,8,10-11H2
InChIKeyFBJFOXHIWKZLRI-UHFFFAOYSA-N
XLogP2.89
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.89
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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Frequently Asked Questions

What is the IUPAC name of N-(isoquinolin-5-ylmethyl)-2-(oxolan-2-yl)ethanamine?
The IUPAC name of N-(isoquinolin-5-ylmethyl)-2-(oxolan-2-yl)ethanamine (CID 62824788) is N-(isoquinolin-5-ylmethyl)-2-(oxolan-2-yl)ethanamine.
What is the SMILES notation for N-(isoquinolin-5-ylmethyl)-2-(oxolan-2-yl)ethanamine?
The canonical SMILES for N-(isoquinolin-5-ylmethyl)-2-(oxolan-2-yl)ethanamine is c1cc(CNCCC2CCCO2)c2ccncc2c1.
What is the InChIKey of N-(isoquinolin-5-ylmethyl)-2-(oxolan-2-yl)ethanamine?
The InChIKey is FBJFOXHIWKZLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-3-13(16-7-9-18-12-14(16)4-1)11-17-8-6-15-5-2-10-19-15/h1,3-4,7,9,12,15,17H,2,5-6,8,10-11H2.
What are the key properties of N-(isoquinolin-5-ylmethyl)-2-(oxolan-2-yl)ethanamine?
N-(isoquinolin-5-ylmethyl)-2-(oxolan-2-yl)ethanamine has a molecular weight of 256.35 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(isoquinolin-5-ylmethyl)-2-(oxolan-2-yl)ethanamine is sourced from PubChem (CID 62824788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).