5-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine

C17H22BrN3 — CID 106538482

IUPAC5-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine
SMILESCC(CNc1nccc2c(Br)cccc12)CN1CCCC1
InChIInChI=1S/C17H22BrN3/c1-13(12-21-9-2-3-10-21)11-20-17-15-5-4-6-16(18)14(15)7-8-19-17/h4-8,13H,2-3,9-12H2,1H3,(H,19,20)
InChIKeyNDQDVXVPLXBHPK-UHFFFAOYSA-N
MW348.29 g/mol
LogP4.14
Rot. Bonds5

About 5-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine

5-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine (PubChem CID 106538482) has the molecular formula C17H22BrN3 and a molecular weight of 348.29 g/mol. Its IUPAC name is 5-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine.

Molecular Properties

Compound Name5-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine
PubChem CID106538482
Molecular FormulaC17H22BrN3
Molecular Weight348.29 g/mol
Exact Mass347.10
IUPAC Name5-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine
SMILESCC(CNc1nccc2c(Br)cccc12)CN1CCCC1
InChIInChI=1S/C17H22BrN3/c1-13(12-21-9-2-3-10-21)11-20-17-15-5-4-6-16(18)14(15)7-8-19-17/h4-8,13H,2-3,9-12H2,1H3,(H,19,20)
InChIKeyNDQDVXVPLXBHPK-UHFFFAOYSA-N
XLogP4.14
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine?
The IUPAC name of 5-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine (CID 106538482) is 5-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine.
What is the SMILES notation for 5-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine?
The canonical SMILES for 5-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine is CC(CNc1nccc2c(Br)cccc12)CN1CCCC1.
What is the InChIKey of 5-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine?
The InChIKey is NDQDVXVPLXBHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3/c1-13(12-21-9-2-3-10-21)11-20-17-15-5-4-6-16(18)14(15)7-8-19-17/h4-8,13H,2-3,9-12H2,1H3,(H,19,20).
What are the key properties of 5-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine?
5-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine has a molecular weight of 348.29 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine is sourced from PubChem (CID 106538482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).