1-[2-bromoethyl(pentan-3-yl)amino]isoquinolin-7-ol

C16H21BrN2O — CID 106542952

IUPAC1-[2-bromoethyl(pentan-3-yl)amino]isoquinolin-7-ol
SMILESCCC(CC)N(CCBr)c1nccc2ccc(O)cc12
InChIInChI=1S/C16H21BrN2O/c1-3-13(4-2)19(10-8-17)16-15-11-14(20)6-5-12(15)7-9-18-16/h5-7,9,11,13,20H,3-4,8,10H2,1-2H3
InChIKeyGPWFFVDUYCFWSV-UHFFFAOYSA-N
MW337.26 g/mol
LogP4.33
Rot. Bonds6

About 1-[2-bromoethyl(pentan-3-yl)amino]isoquinolin-7-ol

1-[2-bromoethyl(pentan-3-yl)amino]isoquinolin-7-ol (PubChem CID 106542952) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is 1-[2-bromoethyl(pentan-3-yl)amino]isoquinolin-7-ol.

Molecular Properties

Compound Name1-[2-bromoethyl(pentan-3-yl)amino]isoquinolin-7-ol
PubChem CID106542952
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name1-[2-bromoethyl(pentan-3-yl)amino]isoquinolin-7-ol
SMILESCCC(CC)N(CCBr)c1nccc2ccc(O)cc12
InChIInChI=1S/C16H21BrN2O/c1-3-13(4-2)19(10-8-17)16-15-11-14(20)6-5-12(15)7-9-18-16/h5-7,9,11,13,20H,3-4,8,10H2,1-2H3
InChIKeyGPWFFVDUYCFWSV-UHFFFAOYSA-N
XLogP4.33
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-bromoethyl(pentan-3-yl)amino]isoquinolin-7-ol?
The IUPAC name of 1-[2-bromoethyl(pentan-3-yl)amino]isoquinolin-7-ol (CID 106542952) is 1-[2-bromoethyl(pentan-3-yl)amino]isoquinolin-7-ol.
What is the SMILES notation for 1-[2-bromoethyl(pentan-3-yl)amino]isoquinolin-7-ol?
The canonical SMILES for 1-[2-bromoethyl(pentan-3-yl)amino]isoquinolin-7-ol is CCC(CC)N(CCBr)c1nccc2ccc(O)cc12.
What is the InChIKey of 1-[2-bromoethyl(pentan-3-yl)amino]isoquinolin-7-ol?
The InChIKey is GPWFFVDUYCFWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O/c1-3-13(4-2)19(10-8-17)16-15-11-14(20)6-5-12(15)7-9-18-16/h5-7,9,11,13,20H,3-4,8,10H2,1-2H3.
What are the key properties of 1-[2-bromoethyl(pentan-3-yl)amino]isoquinolin-7-ol?
1-[2-bromoethyl(pentan-3-yl)amino]isoquinolin-7-ol has a molecular weight of 337.26 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromoethyl(pentan-3-yl)amino]isoquinolin-7-ol is sourced from PubChem (CID 106542952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).