1-N-ethyl-5,6-dimethoxyisoquinoline-1,8-diamine

C13H17N3O2 — CID 82569860

IUPAC1-N-ethyl-5,6-dimethoxyisoquinoline-1,8-diamine
SMILESCCNc1nccc2c(OC)c(OC)cc(N)c12
InChIInChI=1S/C13H17N3O2/c1-4-15-13-11-8(5-6-16-13)12(18-3)10(17-2)7-9(11)14/h5-7H,4,14H2,1-3H3,(H,15,16)
InChIKeyWZGAOCSHJUHRQY-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.27
Rot. Bonds4

About 1-N-ethyl-5,6-dimethoxyisoquinoline-1,8-diamine

1-N-ethyl-5,6-dimethoxyisoquinoline-1,8-diamine (PubChem CID 82569860) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 1-N-ethyl-5,6-dimethoxyisoquinoline-1,8-diamine.

Molecular Properties

Compound Name1-N-ethyl-5,6-dimethoxyisoquinoline-1,8-diamine
PubChem CID82569860
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name1-N-ethyl-5,6-dimethoxyisoquinoline-1,8-diamine
SMILESCCNc1nccc2c(OC)c(OC)cc(N)c12
InChIInChI=1S/C13H17N3O2/c1-4-15-13-11-8(5-6-16-13)12(18-3)10(17-2)7-9(11)14/h5-7H,4,14H2,1-3H3,(H,15,16)
InChIKeyWZGAOCSHJUHRQY-UHFFFAOYSA-N
XLogP2.27
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-N-(2-aminoethyl)-5,6-dimethoxyisoquinoline-1,8-diamine
CID 82569866
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-ethylisoquinoline-1,8-diamine
CID 82569868
6,7,8,11,12,13-hexamethoxy-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
CID 139055544
(6,7-dimethoxyisoquinolin-1-yl)hydrazine
CID 103840464
6,7-dimethoxy-1-methylisoquinolin-5-amine
CID 86217778
2-[(5,6-dimethoxyisoquinolin-1-yl)amino]acetic acid
CID 82571193
1-N-butyl-5-fluoroisoquinoline-1,8-diamine
CID 82569994
2-N,3-N-diethyl-6,7-dimethoxyquinoxaline-2,3-diamine
CID 56953586
5,6,7-trimethoxyisoquinoline-1-carbonitrile
CID 13311471
2,5-dimethoxy-1-N-propylbenzene-1,4-diamine
CID 610932

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-5,6-dimethoxyisoquinoline-1,8-diamine?
The IUPAC name of 1-N-ethyl-5,6-dimethoxyisoquinoline-1,8-diamine (CID 82569860) is 1-N-ethyl-5,6-dimethoxyisoquinoline-1,8-diamine.
What is the SMILES notation for 1-N-ethyl-5,6-dimethoxyisoquinoline-1,8-diamine?
The canonical SMILES for 1-N-ethyl-5,6-dimethoxyisoquinoline-1,8-diamine is CCNc1nccc2c(OC)c(OC)cc(N)c12.
What is the InChIKey of 1-N-ethyl-5,6-dimethoxyisoquinoline-1,8-diamine?
The InChIKey is WZGAOCSHJUHRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-4-15-13-11-8(5-6-16-13)12(18-3)10(17-2)7-9(11)14/h5-7H,4,14H2,1-3H3,(H,15,16).
What are the key properties of 1-N-ethyl-5,6-dimethoxyisoquinoline-1,8-diamine?
1-N-ethyl-5,6-dimethoxyisoquinoline-1,8-diamine has a molecular weight of 247.30 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-5,6-dimethoxyisoquinoline-1,8-diamine is sourced from PubChem (CID 82569860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).