About 3,4-dihydro-1H-isochromen-7-amine
3,4-dihydro-1H-isochromen-7-amine (PubChem CID 22269671) has the molecular formula C9H11NO
and a molecular weight of 149.19 g/mol. Its IUPAC name is 3,4-dihydro-1H-isochromen-7-amine.
Molecular Properties
| Compound Name | 3,4-dihydro-1H-isochromen-7-amine |
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| PubChem CID | 22269671 |
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| Molecular Formula | C9H11NO |
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| Molecular Weight | 149.19 g/mol |
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| Exact Mass | 149.08 |
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| IUPAC Name | 3,4-dihydro-1H-isochromen-7-amine |
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| SMILES | Nc1ccc2c(c1)COCC2 |
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| InChI | InChI=1S/C9H11NO/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5H,3-4,6,10H2 |
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| InChIKey | GGJUSGFZOUPGDI-UHFFFAOYSA-N |
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| XLogP | 1.34 |
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| TPSA | 35.25 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | |
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| Heavy Atoms | 11 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 149.19 |
| LogP ≤ 5 | 1.34 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3,4-dihydro-1H-isochromen-7-amine?
The IUPAC name of 3,4-dihydro-1H-isochromen-7-amine (CID 22269671) is 3,4-dihydro-1H-isochromen-7-amine.
What is the SMILES notation for 3,4-dihydro-1H-isochromen-7-amine?
The canonical SMILES for 3,4-dihydro-1H-isochromen-7-amine is Nc1ccc2c(c1)COCC2.
What is the InChIKey of 3,4-dihydro-1H-isochromen-7-amine?
The InChIKey is GGJUSGFZOUPGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5H,3-4,6,10H2.
What are the key properties of 3,4-dihydro-1H-isochromen-7-amine?
3,4-dihydro-1H-isochromen-7-amine has a molecular weight of 149.19 g/mol, XLogP of 1.34, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isochromen-7-amine is sourced from PubChem (CID 22269671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).