N-[[1-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]methyl]ethanamine

C16H22N2O — CID 62292555

IUPACN-[[1-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]methyl]ethanamine
SMILESCCNCc1cc2ccccc2c(OC(C)(C)C)n1
InChIInChI=1S/C16H22N2O/c1-5-17-11-13-10-12-8-6-7-9-14(12)15(18-13)19-16(2,3)4/h6-10,17H,5,11H2,1-4H3
InChIKeyVGCWRZZTTORCAV-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.52
Rot. Bonds4

About N-[[1-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]methyl]ethanamine

N-[[1-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]methyl]ethanamine (PubChem CID 62292555) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is N-[[1-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]methyl]ethanamine
PubChem CID62292555
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC NameN-[[1-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]methyl]ethanamine
SMILESCCNCc1cc2ccccc2c(OC(C)(C)C)n1
InChIInChI=1S/C16H22N2O/c1-5-17-11-13-10-12-8-6-7-9-14(12)15(18-13)19-16(2,3)4/h6-10,17H,5,11H2,1-4H3
InChIKeyVGCWRZZTTORCAV-UHFFFAOYSA-N
XLogP3.52
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]methyl]ethanamine (CID 62292555) is N-[[1-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]methyl]ethanamine is CCNCc1cc2ccccc2c(OC(C)(C)C)n1.
What is the InChIKey of N-[[1-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]methyl]ethanamine?
The InChIKey is VGCWRZZTTORCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-5-17-11-13-10-12-8-6-7-9-14(12)15(18-13)19-16(2,3)4/h6-10,17H,5,11H2,1-4H3.
What are the key properties of N-[[1-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]methyl]ethanamine?
N-[[1-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]methyl]ethanamine has a molecular weight of 258.36 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]methyl]ethanamine is sourced from PubChem (CID 62292555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).