2-(3-butylisoquinolin-1-yl)oxy-N-methyl-N-(1H-pyrrol-2-ylmethyl)ethanamine

C21H27N3O — CID 68572006

IUPAC2-(3-butylisoquinolin-1-yl)oxy-N-methyl-N-(1H-pyrrol-2-ylmethyl)ethanamine
SMILESCCCCc1cc2ccccc2c(OCCN(C)Cc2ccc[nH]2)n1
InChIInChI=1S/C21H27N3O/c1-3-4-9-18-15-17-8-5-6-11-20(17)21(23-18)25-14-13-24(2)16-19-10-7-12-22-19/h5-8,10-12,15,22H,3-4,9,13-14,16H2,1-2H3
InChIKeyAYWMAOVTCRGLOM-UHFFFAOYSA-N
MW337.47 g/mol
LogP4.42
Rot. Bonds9

About 2-(3-butylisoquinolin-1-yl)oxy-N-methyl-N-(1H-pyrrol-2-ylmethyl)ethanamine

2-(3-butylisoquinolin-1-yl)oxy-N-methyl-N-(1H-pyrrol-2-ylmethyl)ethanamine (PubChem CID 68572006) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-(3-butylisoquinolin-1-yl)oxy-N-methyl-N-(1H-pyrrol-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(3-butylisoquinolin-1-yl)oxy-N-methyl-N-(1H-pyrrol-2-ylmethyl)ethanamine
PubChem CID68572006
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name2-(3-butylisoquinolin-1-yl)oxy-N-methyl-N-(1H-pyrrol-2-ylmethyl)ethanamine
SMILESCCCCc1cc2ccccc2c(OCCN(C)Cc2ccc[nH]2)n1
InChIInChI=1S/C21H27N3O/c1-3-4-9-18-15-17-8-5-6-11-20(17)21(23-18)25-14-13-24(2)16-19-10-7-12-22-19/h5-8,10-12,15,22H,3-4,9,13-14,16H2,1-2H3
InChIKeyAYWMAOVTCRGLOM-UHFFFAOYSA-N
XLogP4.42
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3-butylisoquinolin-1-yl)oxy-N-methyl-N-(1H-pyrrol-2-ylmethyl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-butylisoquinolin-1-yl)oxy-N-methyl-N-(1H-pyrrol-2-ylmethyl)ethanamine?
The IUPAC name of 2-(3-butylisoquinolin-1-yl)oxy-N-methyl-N-(1H-pyrrol-2-ylmethyl)ethanamine (CID 68572006) is 2-(3-butylisoquinolin-1-yl)oxy-N-methyl-N-(1H-pyrrol-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-(3-butylisoquinolin-1-yl)oxy-N-methyl-N-(1H-pyrrol-2-ylmethyl)ethanamine?
The canonical SMILES for 2-(3-butylisoquinolin-1-yl)oxy-N-methyl-N-(1H-pyrrol-2-ylmethyl)ethanamine is CCCCc1cc2ccccc2c(OCCN(C)Cc2ccc[nH]2)n1.
What is the InChIKey of 2-(3-butylisoquinolin-1-yl)oxy-N-methyl-N-(1H-pyrrol-2-ylmethyl)ethanamine?
The InChIKey is AYWMAOVTCRGLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-3-4-9-18-15-17-8-5-6-11-20(17)21(23-18)25-14-13-24(2)16-19-10-7-12-22-19/h5-8,10-12,15,22H,3-4,9,13-14,16H2,1-2H3.
What are the key properties of 2-(3-butylisoquinolin-1-yl)oxy-N-methyl-N-(1H-pyrrol-2-ylmethyl)ethanamine?
2-(3-butylisoquinolin-1-yl)oxy-N-methyl-N-(1H-pyrrol-2-ylmethyl)ethanamine has a molecular weight of 337.47 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butylisoquinolin-1-yl)oxy-N-methyl-N-(1H-pyrrol-2-ylmethyl)ethanamine is sourced from PubChem (CID 68572006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).