4-N-(8-chloroisoquinolin-1-yl)-1-N,1-N-diethylpentane-1,4-diamine

C18H26ClN3 — CID 3730936

IUPAC4-N-(8-chloroisoquinolin-1-yl)-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCCC(C)Nc1nccc2cccc(Cl)c12
InChIInChI=1S/C18H26ClN3/c1-4-22(5-2)13-7-8-14(3)21-18-17-15(11-12-20-18)9-6-10-16(17)19/h6,9-12,14H,4-5,7-8,13H2,1-3H3,(H,20,21)
InChIKeyCNPYOSIWMDNAMU-UHFFFAOYSA-N
MW319.88 g/mol
LogP4.81
Rot. Bonds8

About 4-N-(8-chloroisoquinolin-1-yl)-1-N,1-N-diethylpentane-1,4-diamine

4-N-(8-chloroisoquinolin-1-yl)-1-N,1-N-diethylpentane-1,4-diamine (PubChem CID 3730936) has the molecular formula C18H26ClN3 and a molecular weight of 319.88 g/mol. Its IUPAC name is 4-N-(8-chloroisoquinolin-1-yl)-1-N,1-N-diethylpentane-1,4-diamine.

Molecular Properties

Compound Name4-N-(8-chloroisoquinolin-1-yl)-1-N,1-N-diethylpentane-1,4-diamine
PubChem CID3730936
Molecular FormulaC18H26ClN3
Molecular Weight319.88 g/mol
Exact Mass319.18
IUPAC Name4-N-(8-chloroisoquinolin-1-yl)-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCCC(C)Nc1nccc2cccc(Cl)c12
InChIInChI=1S/C18H26ClN3/c1-4-22(5-2)13-7-8-14(3)21-18-17-15(11-12-20-18)9-6-10-16(17)19/h6,9-12,14H,4-5,7-8,13H2,1-3H3,(H,20,21)
InChIKeyCNPYOSIWMDNAMU-UHFFFAOYSA-N
XLogP4.81
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.88
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-N-(8-chloroisoquinolin-1-yl)-1-N,1-N-diethylpentane-1,4-diamine?
The IUPAC name of 4-N-(8-chloroisoquinolin-1-yl)-1-N,1-N-diethylpentane-1,4-diamine (CID 3730936) is 4-N-(8-chloroisoquinolin-1-yl)-1-N,1-N-diethylpentane-1,4-diamine.
What is the SMILES notation for 4-N-(8-chloroisoquinolin-1-yl)-1-N,1-N-diethylpentane-1,4-diamine?
The canonical SMILES for 4-N-(8-chloroisoquinolin-1-yl)-1-N,1-N-diethylpentane-1,4-diamine is CCN(CC)CCCC(C)Nc1nccc2cccc(Cl)c12.
What is the InChIKey of 4-N-(8-chloroisoquinolin-1-yl)-1-N,1-N-diethylpentane-1,4-diamine?
The InChIKey is CNPYOSIWMDNAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3/c1-4-22(5-2)13-7-8-14(3)21-18-17-15(11-12-20-18)9-6-10-16(17)19/h6,9-12,14H,4-5,7-8,13H2,1-3H3,(H,20,21).
What are the key properties of 4-N-(8-chloroisoquinolin-1-yl)-1-N,1-N-diethylpentane-1,4-diamine?
4-N-(8-chloroisoquinolin-1-yl)-1-N,1-N-diethylpentane-1,4-diamine has a molecular weight of 319.88 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(8-chloroisoquinolin-1-yl)-1-N,1-N-diethylpentane-1,4-diamine is sourced from PubChem (CID 3730936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).