N-(isoquinolin-6-ylmethyl)-2-(oxolan-2-yl)ethanamine

C16H20N2O — CID 107038110

IUPACN-(isoquinolin-6-ylmethyl)-2-(oxolan-2-yl)ethanamine
SMILESc1cc2cc(CNCCC3CCCO3)ccc2cn1
InChIInChI=1S/C16H20N2O/c1-2-16(19-9-1)6-8-17-11-13-3-4-15-12-18-7-5-14(15)10-13/h3-5,7,10,12,16-17H,1-2,6,8-9,11H2
InChIKeySSBNKSBLAWCAQX-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.89
Rot. Bonds5

About N-(isoquinolin-6-ylmethyl)-2-(oxolan-2-yl)ethanamine

N-(isoquinolin-6-ylmethyl)-2-(oxolan-2-yl)ethanamine (PubChem CID 107038110) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is N-(isoquinolin-6-ylmethyl)-2-(oxolan-2-yl)ethanamine.

Molecular Properties

Compound NameN-(isoquinolin-6-ylmethyl)-2-(oxolan-2-yl)ethanamine
PubChem CID107038110
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC NameN-(isoquinolin-6-ylmethyl)-2-(oxolan-2-yl)ethanamine
SMILESc1cc2cc(CNCCC3CCCO3)ccc2cn1
InChIInChI=1S/C16H20N2O/c1-2-16(19-9-1)6-8-17-11-13-3-4-15-12-18-7-5-14(15)10-13/h3-5,7,10,12,16-17H,1-2,6,8-9,11H2
InChIKeySSBNKSBLAWCAQX-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

N-(isoquinolin-5-ylmethyl)-2-(oxolan-2-yl)ethanamine
CID 62824788
2-fluoro-4-[[2-(oxolan-2-yl)ethylamino]methyl]aniline
CID 55159271
N-[(4-ethylphenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 113362830
N-[(4-chloro-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 113362843
methyl 4-[[2-(oxolan-2-yl)ethylamino]methyl]benzoate
CID 60767010
N-[(2-methylpyrimidin-4-yl)methyl]-2-(oxolan-2-yl)ethanamine
CID 62747716
N-(isoquinolin-4-ylmethyl)-2-(oxan-2-yl)ethanamine
CID 103992913
3-[2-(oxan-2-yl)ethylamino]pyridine-4-carbonitrile
CID 113362602
N-[(4-bromo-2-chlorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 115652022
N-[(4-fluoro-2-methylphenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 62134783
(1R)-1-cyclopentyl-N-(isoquinolin-6-ylmethyl)ethanamine
CID 107038712
N-[(3-ethoxyphenyl)methyl]-3-(oxolan-2-yl)propan-1-amine
CID 65163939

Frequently Asked Questions

What is the IUPAC name of N-(isoquinolin-6-ylmethyl)-2-(oxolan-2-yl)ethanamine?
The IUPAC name of N-(isoquinolin-6-ylmethyl)-2-(oxolan-2-yl)ethanamine (CID 107038110) is N-(isoquinolin-6-ylmethyl)-2-(oxolan-2-yl)ethanamine.
What is the SMILES notation for N-(isoquinolin-6-ylmethyl)-2-(oxolan-2-yl)ethanamine?
The canonical SMILES for N-(isoquinolin-6-ylmethyl)-2-(oxolan-2-yl)ethanamine is c1cc2cc(CNCCC3CCCO3)ccc2cn1.
What is the InChIKey of N-(isoquinolin-6-ylmethyl)-2-(oxolan-2-yl)ethanamine?
The InChIKey is SSBNKSBLAWCAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-2-16(19-9-1)6-8-17-11-13-3-4-15-12-18-7-5-14(15)10-13/h3-5,7,10,12,16-17H,1-2,6,8-9,11H2.
What are the key properties of N-(isoquinolin-6-ylmethyl)-2-(oxolan-2-yl)ethanamine?
N-(isoquinolin-6-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-6-ylmethyl)-2-(oxolan-2-yl)ethanamine is sourced from PubChem (CID 107038110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).