3-(2-isoquinolin-5-ylphenoxy)-N-methylpropan-1-amine

C19H20N2O — CID 56717167

IUPAC3-(2-isoquinolin-5-ylphenoxy)-N-methylpropan-1-amine
SMILESCNCCCOc1ccccc1-c1cccc2cnccc12
InChIInChI=1S/C19H20N2O/c1-20-11-5-13-22-19-9-3-2-7-18(19)17-8-4-6-15-14-21-12-10-16(15)17/h2-4,6-10,12,14,20H,5,11,13H2,1H3
InChIKeyYJFUWHOXRHFBKH-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.89
Rot. Bonds6

About 3-(2-isoquinolin-5-ylphenoxy)-N-methylpropan-1-amine

3-(2-isoquinolin-5-ylphenoxy)-N-methylpropan-1-amine (PubChem CID 56717167) has the molecular formula C19H20N2O and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-(2-isoquinolin-5-ylphenoxy)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(2-isoquinolin-5-ylphenoxy)-N-methylpropan-1-amine
PubChem CID56717167
Molecular FormulaC19H20N2O
Molecular Weight292.38 g/mol
Exact Mass292.16
IUPAC Name3-(2-isoquinolin-5-ylphenoxy)-N-methylpropan-1-amine
SMILESCNCCCOc1ccccc1-c1cccc2cnccc12
InChIInChI=1S/C19H20N2O/c1-20-11-5-13-22-19-9-3-2-7-18(19)17-8-4-6-15-14-21-12-10-16(15)17/h2-4,6-10,12,14,20H,5,11,13H2,1H3
InChIKeyYJFUWHOXRHFBKH-UHFFFAOYSA-N
XLogP3.89
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.89
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 3-(2-isoquinolin-5-ylphenoxy)-N-methylpropan-1-amine?
The IUPAC name of 3-(2-isoquinolin-5-ylphenoxy)-N-methylpropan-1-amine (CID 56717167) is 3-(2-isoquinolin-5-ylphenoxy)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(2-isoquinolin-5-ylphenoxy)-N-methylpropan-1-amine?
The canonical SMILES for 3-(2-isoquinolin-5-ylphenoxy)-N-methylpropan-1-amine is CNCCCOc1ccccc1-c1cccc2cnccc12.
What is the InChIKey of 3-(2-isoquinolin-5-ylphenoxy)-N-methylpropan-1-amine?
The InChIKey is YJFUWHOXRHFBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O/c1-20-11-5-13-22-19-9-3-2-7-18(19)17-8-4-6-15-14-21-12-10-16(15)17/h2-4,6-10,12,14,20H,5,11,13H2,1H3.
What are the key properties of 3-(2-isoquinolin-5-ylphenoxy)-N-methylpropan-1-amine?
3-(2-isoquinolin-5-ylphenoxy)-N-methylpropan-1-amine has a molecular weight of 292.38 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-isoquinolin-5-ylphenoxy)-N-methylpropan-1-amine is sourced from PubChem (CID 56717167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).