6-N-(3-ethoxypropyl)isoquinoline-5,6-diamine

C14H19N3O — CID 106947522

IUPAC6-N-(3-ethoxypropyl)isoquinoline-5,6-diamine
SMILESCCOCCCNc1ccc2cnccc2c1N
InChIInChI=1S/C14H19N3O/c1-2-18-9-3-7-17-13-5-4-11-10-16-8-6-12(11)14(13)15/h4-6,8,10,17H,2-3,7,9,15H2,1H3
InChIKeyZHYUYYCXUWWFQS-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.66
Rot. Bonds6

About 6-N-(3-ethoxypropyl)isoquinoline-5,6-diamine

6-N-(3-ethoxypropyl)isoquinoline-5,6-diamine (PubChem CID 106947522) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 6-N-(3-ethoxypropyl)isoquinoline-5,6-diamine.

Molecular Properties

Compound Name6-N-(3-ethoxypropyl)isoquinoline-5,6-diamine
PubChem CID106947522
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name6-N-(3-ethoxypropyl)isoquinoline-5,6-diamine
SMILESCCOCCCNc1ccc2cnccc2c1N
InChIInChI=1S/C14H19N3O/c1-2-18-9-3-7-17-13-5-4-11-10-16-8-6-12(11)14(13)15/h4-6,8,10,17H,2-3,7,9,15H2,1H3
InChIKeyZHYUYYCXUWWFQS-UHFFFAOYSA-N
XLogP2.66
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.66
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

ethyl 4-[(5-aminoisoquinolin-6-yl)amino]butanoate
CID 106948155
6-N-[4-(dimethylamino)butyl]isoquinoline-5,6-diamine
CID 106947959
6-N-[(4-ethylphenyl)methyl]isoquinoline-5,6-diamine
CID 106948521
2-[(5-aminoisoquinolin-6-yl)amino]-N,N-diethylacetamide
CID 106948362
2-[(5-aminoisoquinolin-6-yl)amino]-N,N-dimethylacetamide
CID 106947627
6-N-(2-cyclopropylpropyl)isoquinoline-5,6-diamine
CID 106948405
6-N-(oxan-4-ylmethyl)isoquinoline-5,6-diamine
CID 106948100
1-[(5-aminoisoquinolin-6-yl)amino]pentan-2-ol
CID 106948429
6-N-[2-(1-methylimidazol-2-yl)ethyl]isoquinoline-5,6-diamine
CID 106947957
6-N-(1,3-thiazol-2-ylmethyl)isoquinoline-5,6-diamine
CID 106947735
ethyl 2-[(5-aminoisoquinolin-6-yl)amino]propanoate
CID 106947814
5-[(5-aminoisoquinolin-6-yl)amino]-4,4-dimethylpentan-1-ol
CID 106141358

Frequently Asked Questions

What is the IUPAC name of 6-N-(3-ethoxypropyl)isoquinoline-5,6-diamine?
The IUPAC name of 6-N-(3-ethoxypropyl)isoquinoline-5,6-diamine (CID 106947522) is 6-N-(3-ethoxypropyl)isoquinoline-5,6-diamine.
What is the SMILES notation for 6-N-(3-ethoxypropyl)isoquinoline-5,6-diamine?
The canonical SMILES for 6-N-(3-ethoxypropyl)isoquinoline-5,6-diamine is CCOCCCNc1ccc2cnccc2c1N.
What is the InChIKey of 6-N-(3-ethoxypropyl)isoquinoline-5,6-diamine?
The InChIKey is ZHYUYYCXUWWFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-2-18-9-3-7-17-13-5-4-11-10-16-8-6-12(11)14(13)15/h4-6,8,10,17H,2-3,7,9,15H2,1H3.
What are the key properties of 6-N-(3-ethoxypropyl)isoquinoline-5,6-diamine?
6-N-(3-ethoxypropyl)isoquinoline-5,6-diamine has a molecular weight of 245.33 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-ethoxypropyl)isoquinoline-5,6-diamine is sourced from PubChem (CID 106947522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).