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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Related Compounds

4-[2-[(3E)-3-(isoquinolin-5-ylmethylidene)inden-1-yl]ethyl]morpholine
CID 72948234
8-Isoquinolin-4-yl-1-oxa-8-azaspiro[4.5]decane
CID 134143092
2-(Aminomethyl)-5-(3''-pyridinylethyl)tetrahydrofuran
CID 11492164
US11845730, Example 78
CID 165144273
US11845730, Example 105
CID 165144181
(Isoquinolin-5-yl)methanamine
CID 12018696
(Isoquinolin-6-yl)methanamine
CID 44119195
(1S)-1-(isoquinolin-5-yl)ethan-1-amine
CID 92669179
2-(oxolan-2-yl)-N-(pyridin-3-ylmethyl)ethanamine
CID 44409947
(Isoquinolin-5-ylmethyl)(pyridin-2-ylmethyl)(tetrahydrofuran-2-ylmethyl)amine
CID 46991818
n-(Pyridin-4-ylmethyl)-2-(tetrahydrofuran-2-yl)ethan-1-amine
CID 53529212
N'-(5-isoquinolinylmethyl)ethane-1,2-diamine
CID 24113957

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).