N-benzyl-2-(3-butylisoquinolin-1-yl)oxy-N-methylethanamine

C23H28N2O — CID 70000985

IUPACN-benzyl-2-(3-butylisoquinolin-1-yl)oxy-N-methylethanamine
SMILESCCCCc1cc2ccccc2c(OCCN(C)Cc2ccccc2)n1
InChIInChI=1S/C23H28N2O/c1-3-4-13-21-17-20-12-8-9-14-22(20)23(24-21)26-16-15-25(2)18-19-10-6-5-7-11-19/h5-12,14,17H,3-4,13,15-16,18H2,1-2H3
InChIKeyFKBSOJJUIFUXMD-UHFFFAOYSA-N
MW348.49 g/mol
LogP5.09
Rot. Bonds9

About N-benzyl-2-(3-butylisoquinolin-1-yl)oxy-N-methylethanamine

N-benzyl-2-(3-butylisoquinolin-1-yl)oxy-N-methylethanamine (PubChem CID 70000985) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is N-benzyl-2-(3-butylisoquinolin-1-yl)oxy-N-methylethanamine.

Molecular Properties

Compound NameN-benzyl-2-(3-butylisoquinolin-1-yl)oxy-N-methylethanamine
PubChem CID70000985
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC NameN-benzyl-2-(3-butylisoquinolin-1-yl)oxy-N-methylethanamine
SMILESCCCCc1cc2ccccc2c(OCCN(C)Cc2ccccc2)n1
InChIInChI=1S/C23H28N2O/c1-3-4-13-21-17-20-12-8-9-14-22(20)23(24-21)26-16-15-25(2)18-19-10-6-5-7-11-19/h5-12,14,17H,3-4,13,15-16,18H2,1-2H3
InChIKeyFKBSOJJUIFUXMD-UHFFFAOYSA-N
XLogP5.09
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(3-butylisoquinolin-1-yl)oxy-N-methylethanamine?
The IUPAC name of N-benzyl-2-(3-butylisoquinolin-1-yl)oxy-N-methylethanamine (CID 70000985) is N-benzyl-2-(3-butylisoquinolin-1-yl)oxy-N-methylethanamine.
What is the SMILES notation for N-benzyl-2-(3-butylisoquinolin-1-yl)oxy-N-methylethanamine?
The canonical SMILES for N-benzyl-2-(3-butylisoquinolin-1-yl)oxy-N-methylethanamine is CCCCc1cc2ccccc2c(OCCN(C)Cc2ccccc2)n1.
What is the InChIKey of N-benzyl-2-(3-butylisoquinolin-1-yl)oxy-N-methylethanamine?
The InChIKey is FKBSOJJUIFUXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O/c1-3-4-13-21-17-20-12-8-9-14-22(20)23(24-21)26-16-15-25(2)18-19-10-6-5-7-11-19/h5-12,14,17H,3-4,13,15-16,18H2,1-2H3.
What are the key properties of N-benzyl-2-(3-butylisoquinolin-1-yl)oxy-N-methylethanamine?
N-benzyl-2-(3-butylisoquinolin-1-yl)oxy-N-methylethanamine has a molecular weight of 348.49 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(3-butylisoquinolin-1-yl)oxy-N-methylethanamine is sourced from PubChem (CID 70000985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).