N'-(3-chloroisoquinolin-1-yl)propane-1,3-diamine

C12H14ClN3 — CID 82569858

IUPACN'-(3-chloroisoquinolin-1-yl)propane-1,3-diamine
SMILESNCCCNc1nc(Cl)cc2ccccc12
InChIInChI=1S/C12H14ClN3/c13-11-8-9-4-1-2-5-10(9)12(16-11)15-7-3-6-14/h1-2,4-5,8H,3,6-7,14H2,(H,15,16)
InChIKeyLIQMLVQUALABEZ-UHFFFAOYSA-N
MW235.72 g/mol
LogP2.65
Rot. Bonds4

About N'-(3-chloroisoquinolin-1-yl)propane-1,3-diamine

N'-(3-chloroisoquinolin-1-yl)propane-1,3-diamine (PubChem CID 82569858) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is N'-(3-chloroisoquinolin-1-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(3-chloroisoquinolin-1-yl)propane-1,3-diamine
PubChem CID82569858
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC NameN'-(3-chloroisoquinolin-1-yl)propane-1,3-diamine
SMILESNCCCNc1nc(Cl)cc2ccccc12
InChIInChI=1S/C12H14ClN3/c13-11-8-9-4-1-2-5-10(9)12(16-11)15-7-3-6-14/h1-2,4-5,8H,3,6-7,14H2,(H,15,16)
InChIKeyLIQMLVQUALABEZ-UHFFFAOYSA-N
XLogP2.65
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'-(3-chloroisoquinolin-1-yl)propane-1,3-diamine?
The IUPAC name of N'-(3-chloroisoquinolin-1-yl)propane-1,3-diamine (CID 82569858) is N'-(3-chloroisoquinolin-1-yl)propane-1,3-diamine.
What is the SMILES notation for N'-(3-chloroisoquinolin-1-yl)propane-1,3-diamine?
The canonical SMILES for N'-(3-chloroisoquinolin-1-yl)propane-1,3-diamine is NCCCNc1nc(Cl)cc2ccccc12.
What is the InChIKey of N'-(3-chloroisoquinolin-1-yl)propane-1,3-diamine?
The InChIKey is LIQMLVQUALABEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3/c13-11-8-9-4-1-2-5-10(9)12(16-11)15-7-3-6-14/h1-2,4-5,8H,3,6-7,14H2,(H,15,16).
What are the key properties of N'-(3-chloroisoquinolin-1-yl)propane-1,3-diamine?
N'-(3-chloroisoquinolin-1-yl)propane-1,3-diamine has a molecular weight of 235.72 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloroisoquinolin-1-yl)propane-1,3-diamine is sourced from PubChem (CID 82569858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).