3-[(5-bromoisoquinolin-1-yl)-methylamino]propanimidamide

C13H15BrN4 — CID 106537064

IUPAC3-[(5-bromoisoquinolin-1-yl)-methylamino]propanimidamide
SMILES[H]/N=C(\N)CCN(C)c1nccc2c(Br)cccc12
InChIInChI=1S/C13H15BrN4/c1-18(8-6-12(15)16)13-10-3-2-4-11(14)9(10)5-7-17-13/h2-5,7H,6,8H2,1H3,(H3,15,16)
InChIKeyQYTPYUUREWDHTF-UHFFFAOYSA-N
MW307.19 g/mol
LogP2.76
Rot. Bonds4

About 3-[(5-bromoisoquinolin-1-yl)-methylamino]propanimidamide

3-[(5-bromoisoquinolin-1-yl)-methylamino]propanimidamide (PubChem CID 106537064) has the molecular formula C13H15BrN4 and a molecular weight of 307.19 g/mol. Its IUPAC name is 3-[(5-bromoisoquinolin-1-yl)-methylamino]propanimidamide.

Molecular Properties

Compound Name3-[(5-bromoisoquinolin-1-yl)-methylamino]propanimidamide
PubChem CID106537064
Molecular FormulaC13H15BrN4
Molecular Weight307.19 g/mol
Exact Mass306.05
IUPAC Name3-[(5-bromoisoquinolin-1-yl)-methylamino]propanimidamide
SMILES[H]/N=C(\N)CCN(C)c1nccc2c(Br)cccc12
InChIInChI=1S/C13H15BrN4/c1-18(8-6-12(15)16)13-10-3-2-4-11(14)9(10)5-7-17-13/h2-5,7H,6,8H2,1H3,(H3,15,16)
InChIKeyQYTPYUUREWDHTF-UHFFFAOYSA-N
XLogP2.76
TPSA66.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[(5-bromoisoquinolin-1-yl)-methylamino]propanimidamide 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 3-[(5-bromoisoquinolin-1-yl)-methylamino]propanimidamide?
The IUPAC name of 3-[(5-bromoisoquinolin-1-yl)-methylamino]propanimidamide (CID 106537064) is 3-[(5-bromoisoquinolin-1-yl)-methylamino]propanimidamide.
What is the SMILES notation for 3-[(5-bromoisoquinolin-1-yl)-methylamino]propanimidamide?
The canonical SMILES for 3-[(5-bromoisoquinolin-1-yl)-methylamino]propanimidamide is [H]/N=C(\N)CCN(C)c1nccc2c(Br)cccc12.
What is the InChIKey of 3-[(5-bromoisoquinolin-1-yl)-methylamino]propanimidamide?
The InChIKey is QYTPYUUREWDHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4/c1-18(8-6-12(15)16)13-10-3-2-4-11(14)9(10)5-7-17-13/h2-5,7H,6,8H2,1H3,(H3,15,16).
What are the key properties of 3-[(5-bromoisoquinolin-1-yl)-methylamino]propanimidamide?
3-[(5-bromoisoquinolin-1-yl)-methylamino]propanimidamide has a molecular weight of 307.19 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromoisoquinolin-1-yl)-methylamino]propanimidamide is sourced from PubChem (CID 106537064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).