5-bromo-N-(2-phenylpropyl)isoquinolin-1-amine

C18H17BrN2 — CID 106539446

IUPAC5-bromo-N-(2-phenylpropyl)isoquinolin-1-amine
SMILESCC(CNc1nccc2c(Br)cccc12)c1ccccc1
InChIInChI=1S/C18H17BrN2/c1-13(14-6-3-2-4-7-14)12-21-18-16-8-5-9-17(19)15(16)10-11-20-18/h2-11,13H,12H2,1H3,(H,20,21)
InChIKeyMWBVHDCANYUMIV-UHFFFAOYSA-N
MW341.25 g/mol
LogP5.21
Rot. Bonds4

About 5-bromo-N-(2-phenylpropyl)isoquinolin-1-amine

5-bromo-N-(2-phenylpropyl)isoquinolin-1-amine (PubChem CID 106539446) has the molecular formula C18H17BrN2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 5-bromo-N-(2-phenylpropyl)isoquinolin-1-amine.

Molecular Properties

Compound Name5-bromo-N-(2-phenylpropyl)isoquinolin-1-amine
PubChem CID106539446
Molecular FormulaC18H17BrN2
Molecular Weight341.25 g/mol
Exact Mass340.06
IUPAC Name5-bromo-N-(2-phenylpropyl)isoquinolin-1-amine
SMILESCC(CNc1nccc2c(Br)cccc12)c1ccccc1
InChIInChI=1S/C18H17BrN2/c1-13(14-6-3-2-4-7-14)12-21-18-16-8-5-9-17(19)15(16)10-11-20-18/h2-11,13H,12H2,1H3,(H,20,21)
InChIKeyMWBVHDCANYUMIV-UHFFFAOYSA-N
XLogP5.21
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.25
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-phenylpropyl)isoquinolin-1-amine?
The IUPAC name of 5-bromo-N-(2-phenylpropyl)isoquinolin-1-amine (CID 106539446) is 5-bromo-N-(2-phenylpropyl)isoquinolin-1-amine.
What is the SMILES notation for 5-bromo-N-(2-phenylpropyl)isoquinolin-1-amine?
The canonical SMILES for 5-bromo-N-(2-phenylpropyl)isoquinolin-1-amine is CC(CNc1nccc2c(Br)cccc12)c1ccccc1.
What is the InChIKey of 5-bromo-N-(2-phenylpropyl)isoquinolin-1-amine?
The InChIKey is MWBVHDCANYUMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2/c1-13(14-6-3-2-4-7-14)12-21-18-16-8-5-9-17(19)15(16)10-11-20-18/h2-11,13H,12H2,1H3,(H,20,21).
What are the key properties of 5-bromo-N-(2-phenylpropyl)isoquinolin-1-amine?
5-bromo-N-(2-phenylpropyl)isoquinolin-1-amine has a molecular weight of 341.25 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-phenylpropyl)isoquinolin-1-amine is sourced from PubChem (CID 106539446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).