5-N-(2-ethoxyethyl)-3-methylisoquinoline-5,8-diamine

C14H19N3O — CID 102713105

IUPAC5-N-(2-ethoxyethyl)-3-methylisoquinoline-5,8-diamine
SMILESCCOCCNc1ccc(N)c2cnc(C)cc12
InChIInChI=1S/C14H19N3O/c1-3-18-7-6-16-14-5-4-13(15)12-9-17-10(2)8-11(12)14/h4-5,8-9,16H,3,6-7,15H2,1-2H3
InChIKeyNKCRIWURERFZFN-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.57
Rot. Bonds5

About 5-N-(2-ethoxyethyl)-3-methylisoquinoline-5,8-diamine

5-N-(2-ethoxyethyl)-3-methylisoquinoline-5,8-diamine (PubChem CID 102713105) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 5-N-(2-ethoxyethyl)-3-methylisoquinoline-5,8-diamine.

Molecular Properties

Compound Name5-N-(2-ethoxyethyl)-3-methylisoquinoline-5,8-diamine
PubChem CID102713105
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name5-N-(2-ethoxyethyl)-3-methylisoquinoline-5,8-diamine
SMILESCCOCCNc1ccc(N)c2cnc(C)cc12
InChIInChI=1S/C14H19N3O/c1-3-18-7-6-16-14-5-4-13(15)12-9-17-10(2)8-11(12)14/h4-5,8-9,16H,3,6-7,15H2,1-2H3
InChIKeyNKCRIWURERFZFN-UHFFFAOYSA-N
XLogP2.57
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethoxyethyl)-3-methyl-8-nitroisoquinolin-5-amine
CID 102714260
5-N-[2-(dimethylamino)ethyl]-3-methylisoquinoline-5,8-diamine
CID 102712923
5-[(8-amino-3-methylisoquinolin-5-yl)amino]pentan-1-ol
CID 107316515
N-[2-[(8-amino-3-methylisoquinolin-5-yl)amino]ethyl]acetamide
CID 102713077
3-methyl-5-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-5,8-diamine
CID 102713442
5-N-(1H-imidazol-5-ylmethyl)-3-methylisoquinoline-5,8-diamine
CID 102713482
3-methyl-5-N-(1H-pyrazol-4-ylmethyl)isoquinoline-5,8-diamine
CID 102713215
3-methyl-5-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]isoquinoline-5,8-diamine
CID 106393818
8-N-(2-ethoxyethyl)quinoline-5,8-diamine
CID 43591091
3-methyl-5-N-(2-morpholin-4-ylethyl)isoquinoline-5,8-diamine
CID 102712947
5-N-[(4-bromophenyl)methyl]-3-methylisoquinoline-5,8-diamine
CID 102713014
2-[(8-amino-3-methylisoquinolin-5-yl)amino]-2-methylbutan-1-ol
CID 102713445

Frequently Asked Questions

What is the IUPAC name of 5-N-(2-ethoxyethyl)-3-methylisoquinoline-5,8-diamine?
The IUPAC name of 5-N-(2-ethoxyethyl)-3-methylisoquinoline-5,8-diamine (CID 102713105) is 5-N-(2-ethoxyethyl)-3-methylisoquinoline-5,8-diamine.
What is the SMILES notation for 5-N-(2-ethoxyethyl)-3-methylisoquinoline-5,8-diamine?
The canonical SMILES for 5-N-(2-ethoxyethyl)-3-methylisoquinoline-5,8-diamine is CCOCCNc1ccc(N)c2cnc(C)cc12.
What is the InChIKey of 5-N-(2-ethoxyethyl)-3-methylisoquinoline-5,8-diamine?
The InChIKey is NKCRIWURERFZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-3-18-7-6-16-14-5-4-13(15)12-9-17-10(2)8-11(12)14/h4-5,8-9,16H,3,6-7,15H2,1-2H3.
What are the key properties of 5-N-(2-ethoxyethyl)-3-methylisoquinoline-5,8-diamine?
5-N-(2-ethoxyethyl)-3-methylisoquinoline-5,8-diamine has a molecular weight of 245.33 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2-ethoxyethyl)-3-methylisoquinoline-5,8-diamine is sourced from PubChem (CID 102713105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).