1-N-(2-methoxyethyl)isoquinoline-1,5-diamine

C12H15N3O — CID 82570231

IUPAC1-N-(2-methoxyethyl)isoquinoline-1,5-diamine
SMILESCOCCNc1nccc2c(N)cccc12
InChIInChI=1S/C12H15N3O/c1-16-8-7-15-12-10-3-2-4-11(13)9(10)5-6-14-12/h2-6H,7-8,13H2,1H3,(H,14,15)
InChIKeyMWKDMMGNIHWVHT-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.88
Rot. Bonds4

About 1-N-(2-methoxyethyl)isoquinoline-1,5-diamine

1-N-(2-methoxyethyl)isoquinoline-1,5-diamine (PubChem CID 82570231) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-N-(2-methoxyethyl)isoquinoline-1,5-diamine.

Molecular Properties

Compound Name1-N-(2-methoxyethyl)isoquinoline-1,5-diamine
PubChem CID82570231
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name1-N-(2-methoxyethyl)isoquinoline-1,5-diamine
SMILESCOCCNc1nccc2c(N)cccc12
InChIInChI=1S/C12H15N3O/c1-16-8-7-15-12-10-3-2-4-11(13)9(10)5-6-14-12/h2-6H,7-8,13H2,1H3,(H,14,15)
InChIKeyMWKDMMGNIHWVHT-UHFFFAOYSA-N
XLogP1.88
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.88
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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Frequently Asked Questions

What is the IUPAC name of 1-N-(2-methoxyethyl)isoquinoline-1,5-diamine?
The IUPAC name of 1-N-(2-methoxyethyl)isoquinoline-1,5-diamine (CID 82570231) is 1-N-(2-methoxyethyl)isoquinoline-1,5-diamine.
What is the SMILES notation for 1-N-(2-methoxyethyl)isoquinoline-1,5-diamine?
The canonical SMILES for 1-N-(2-methoxyethyl)isoquinoline-1,5-diamine is COCCNc1nccc2c(N)cccc12.
What is the InChIKey of 1-N-(2-methoxyethyl)isoquinoline-1,5-diamine?
The InChIKey is MWKDMMGNIHWVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-16-8-7-15-12-10-3-2-4-11(13)9(10)5-6-14-12/h2-6H,7-8,13H2,1H3,(H,14,15).
What are the key properties of 1-N-(2-methoxyethyl)isoquinoline-1,5-diamine?
1-N-(2-methoxyethyl)isoquinoline-1,5-diamine has a molecular weight of 217.27 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-methoxyethyl)isoquinoline-1,5-diamine is sourced from PubChem (CID 82570231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).