1-N-(2-aminoethyl)-5,6-dimethoxyisoquinoline-1,8-diamine

C13H18N4O2 — CID 82569866

IUPAC1-N-(2-aminoethyl)-5,6-dimethoxyisoquinoline-1,8-diamine
SMILESCOc1cc(N)c2c(NCCN)nccc2c1OC
InChIInChI=1S/C13H18N4O2/c1-18-10-7-9(15)11-8(12(10)19-2)3-5-16-13(11)17-6-4-14/h3,5,7H,4,6,14-15H2,1-2H3,(H,16,17)
InChIKeyWYRHTXAFEPZVNJ-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.20
Rot. Bonds5

About 1-N-(2-aminoethyl)-5,6-dimethoxyisoquinoline-1,8-diamine

1-N-(2-aminoethyl)-5,6-dimethoxyisoquinoline-1,8-diamine (PubChem CID 82569866) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-N-(2-aminoethyl)-5,6-dimethoxyisoquinoline-1,8-diamine.

Molecular Properties

Compound Name1-N-(2-aminoethyl)-5,6-dimethoxyisoquinoline-1,8-diamine
PubChem CID82569866
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name1-N-(2-aminoethyl)-5,6-dimethoxyisoquinoline-1,8-diamine
SMILESCOc1cc(N)c2c(NCCN)nccc2c1OC
InChIInChI=1S/C13H18N4O2/c1-18-10-7-9(15)11-8(12(10)19-2)3-5-16-13(11)17-6-4-14/h3,5,7H,4,6,14-15H2,1-2H3,(H,16,17)
InChIKeyWYRHTXAFEPZVNJ-UHFFFAOYSA-N
XLogP1.20
TPSA95.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-N-ethyl-5,6-dimethoxyisoquinoline-1,8-diamine
CID 82569860
N'-(3-methoxy-2-pyridinyl)ethane-1,2-diamine
CID 83826958
1-N-cyclopropyl-7,8-dimethoxyisoquinoline-1,5-diamine
CID 82570315
2-[(8-amino-5-methoxyisoquinolin-1-yl)amino]acetic acid
CID 82569965
1-N-butyl-5-fluoroisoquinoline-1,8-diamine
CID 82569994
N'-[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]ethane-1,2-diamine
CID 20781185
N'-(3-methyl-[1,2]thiazolo[4,5-c]pyridin-4-yl)ethane-1,2-diamine
CID 83834262
N'-(5,6,7-trifluoroisoquinolin-1-yl)ethane-1,2-diamine
CID 82571180
1-N-(3-aminopropyl)-7-methylisoquinoline-1,5-diamine
CID 82570383
2-[(8-amino-5-fluoroisoquinolin-1-yl)amino]ethanol
CID 82569992
N'-(5-tert-butyl-2-methoxyphenyl)ethane-1,2-diamine
CID 96672535
N'-(3-methoxy-2-pyridinyl)hexane-1,6-diamine
CID 107844863

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-aminoethyl)-5,6-dimethoxyisoquinoline-1,8-diamine?
The IUPAC name of 1-N-(2-aminoethyl)-5,6-dimethoxyisoquinoline-1,8-diamine (CID 82569866) is 1-N-(2-aminoethyl)-5,6-dimethoxyisoquinoline-1,8-diamine.
What is the SMILES notation for 1-N-(2-aminoethyl)-5,6-dimethoxyisoquinoline-1,8-diamine?
The canonical SMILES for 1-N-(2-aminoethyl)-5,6-dimethoxyisoquinoline-1,8-diamine is COc1cc(N)c2c(NCCN)nccc2c1OC.
What is the InChIKey of 1-N-(2-aminoethyl)-5,6-dimethoxyisoquinoline-1,8-diamine?
The InChIKey is WYRHTXAFEPZVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-18-10-7-9(15)11-8(12(10)19-2)3-5-16-13(11)17-6-4-14/h3,5,7H,4,6,14-15H2,1-2H3,(H,16,17).
What are the key properties of 1-N-(2-aminoethyl)-5,6-dimethoxyisoquinoline-1,8-diamine?
1-N-(2-aminoethyl)-5,6-dimethoxyisoquinoline-1,8-diamine has a molecular weight of 262.31 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-aminoethyl)-5,6-dimethoxyisoquinoline-1,8-diamine is sourced from PubChem (CID 82569866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).