4-(bromomethyl)isoquinolin-3-amine

C10H9BrN2 — CID 155026311

IUPAC4-(bromomethyl)isoquinolin-3-amine
SMILESNc1ncc2ccccc2c1CBr
InChIInChI=1S/C10H9BrN2/c11-5-9-8-4-2-1-3-7(8)6-13-10(9)12/h1-4,6H,5H2,(H2,12,13)
InChIKeyRONPKTLAWIQVRI-UHFFFAOYSA-N
MW237.10 g/mol
LogP2.71
Rot. Bonds1

About 4-(bromomethyl)isoquinolin-3-amine

4-(bromomethyl)isoquinolin-3-amine (PubChem CID 155026311) has the molecular formula C10H9BrN2 and a molecular weight of 237.10 g/mol. Its IUPAC name is 4-(bromomethyl)isoquinolin-3-amine.

Molecular Properties

Compound Name4-(bromomethyl)isoquinolin-3-amine
PubChem CID155026311
Molecular FormulaC10H9BrN2
Molecular Weight237.10 g/mol
Exact Mass235.99
IUPAC Name4-(bromomethyl)isoquinolin-3-amine
SMILESNc1ncc2ccccc2c1CBr
InChIInChI=1S/C10H9BrN2/c11-5-9-8-4-2-1-3-7(8)6-13-10(9)12/h1-4,6H,5H2,(H2,12,13)
InChIKeyRONPKTLAWIQVRI-UHFFFAOYSA-N
XLogP2.71
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.10
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-(bromomethyl)isoquinolin-3-amine?
The IUPAC name of 4-(bromomethyl)isoquinolin-3-amine (CID 155026311) is 4-(bromomethyl)isoquinolin-3-amine.
What is the SMILES notation for 4-(bromomethyl)isoquinolin-3-amine?
The canonical SMILES for 4-(bromomethyl)isoquinolin-3-amine is Nc1ncc2ccccc2c1CBr.
What is the InChIKey of 4-(bromomethyl)isoquinolin-3-amine?
The InChIKey is RONPKTLAWIQVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2/c11-5-9-8-4-2-1-3-7(8)6-13-10(9)12/h1-4,6H,5H2,(H2,12,13).
What are the key properties of 4-(bromomethyl)isoquinolin-3-amine?
4-(bromomethyl)isoquinolin-3-amine has a molecular weight of 237.10 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)isoquinolin-3-amine is sourced from PubChem (CID 155026311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).