N-(1-chloroisoquinolin-3-yl)-N',N'-diethylethane-1,2-diamine

C15H20ClN3 — CID 133381320

IUPACN-(1-chloroisoquinolin-3-yl)-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNc1cc2ccccc2c(Cl)n1
InChIInChI=1S/C15H20ClN3/c1-3-19(4-2)10-9-17-14-11-12-7-5-6-8-13(12)15(16)18-14/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyCLZYVNOJFXDAKP-UHFFFAOYSA-N
MW277.80 g/mol
LogP3.64
Rot. Bonds6

About N-(1-chloroisoquinolin-3-yl)-N',N'-diethylethane-1,2-diamine

N-(1-chloroisoquinolin-3-yl)-N',N'-diethylethane-1,2-diamine (PubChem CID 133381320) has the molecular formula C15H20ClN3 and a molecular weight of 277.80 g/mol. Its IUPAC name is N-(1-chloroisoquinolin-3-yl)-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-(1-chloroisoquinolin-3-yl)-N',N'-diethylethane-1,2-diamine
PubChem CID133381320
Molecular FormulaC15H20ClN3
Molecular Weight277.80 g/mol
Exact Mass277.13
IUPAC NameN-(1-chloroisoquinolin-3-yl)-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNc1cc2ccccc2c(Cl)n1
InChIInChI=1S/C15H20ClN3/c1-3-19(4-2)10-9-17-14-11-12-7-5-6-8-13(12)15(16)18-14/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyCLZYVNOJFXDAKP-UHFFFAOYSA-N
XLogP3.64
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-chloroisoquinolin-3-yl)-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-(1-chloroisoquinolin-3-yl)-N',N'-diethylethane-1,2-diamine (CID 133381320) is N-(1-chloroisoquinolin-3-yl)-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-(1-chloroisoquinolin-3-yl)-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-(1-chloroisoquinolin-3-yl)-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNc1cc2ccccc2c(Cl)n1.
What is the InChIKey of N-(1-chloroisoquinolin-3-yl)-N',N'-diethylethane-1,2-diamine?
The InChIKey is CLZYVNOJFXDAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3/c1-3-19(4-2)10-9-17-14-11-12-7-5-6-8-13(12)15(16)18-14/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,18).
What are the key properties of N-(1-chloroisoquinolin-3-yl)-N',N'-diethylethane-1,2-diamine?
N-(1-chloroisoquinolin-3-yl)-N',N'-diethylethane-1,2-diamine has a molecular weight of 277.80 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloroisoquinolin-3-yl)-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 133381320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).