N-butyl-3-chloroisoquinolin-6-amine

C13H15ClN2 — CID 166272993

IUPACN-butyl-3-chloroisoquinolin-6-amine
SMILESCCCCNc1ccc2cnc(Cl)cc2c1
InChIInChI=1S/C13H15ClN2/c1-2-3-6-15-12-5-4-10-9-16-13(14)8-11(10)7-12/h4-5,7-9,15H,2-3,6H2,1H3
InChIKeyKHRYYUXLCWPIRG-UHFFFAOYSA-N
MW234.73 g/mol
LogP4.10
Rot. Bonds4

About N-butyl-3-chloroisoquinolin-6-amine

N-butyl-3-chloroisoquinolin-6-amine (PubChem CID 166272993) has the molecular formula C13H15ClN2 and a molecular weight of 234.73 g/mol. Its IUPAC name is N-butyl-3-chloroisoquinolin-6-amine.

Molecular Properties

Compound NameN-butyl-3-chloroisoquinolin-6-amine
PubChem CID166272993
Molecular FormulaC13H15ClN2
Molecular Weight234.73 g/mol
Exact Mass234.09
IUPAC NameN-butyl-3-chloroisoquinolin-6-amine
SMILESCCCCNc1ccc2cnc(Cl)cc2c1
InChIInChI=1S/C13H15ClN2/c1-2-3-6-15-12-5-4-10-9-16-13(14)8-11(10)7-12/h4-5,7-9,15H,2-3,6H2,1H3
InChIKeyKHRYYUXLCWPIRG-UHFFFAOYSA-N
XLogP4.10
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3-chloroisoquinolin-6-amine?
The IUPAC name of N-butyl-3-chloroisoquinolin-6-amine (CID 166272993) is N-butyl-3-chloroisoquinolin-6-amine.
What is the SMILES notation for N-butyl-3-chloroisoquinolin-6-amine?
The canonical SMILES for N-butyl-3-chloroisoquinolin-6-amine is CCCCNc1ccc2cnc(Cl)cc2c1.
What is the InChIKey of N-butyl-3-chloroisoquinolin-6-amine?
The InChIKey is KHRYYUXLCWPIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2/c1-2-3-6-15-12-5-4-10-9-16-13(14)8-11(10)7-12/h4-5,7-9,15H,2-3,6H2,1H3.
What are the key properties of N-butyl-3-chloroisoquinolin-6-amine?
N-butyl-3-chloroisoquinolin-6-amine has a molecular weight of 234.73 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-chloroisoquinolin-6-amine is sourced from PubChem (CID 166272993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).