About 3,4-dimethyl-1,2-benzoxazol-7-amine
3,4-dimethyl-1,2-benzoxazol-7-amine (PubChem CID 117110145) has the molecular formula C9H10N2O
and a molecular weight of 162.19 g/mol. Its IUPAC name is 3,4-dimethyl-1,2-benzoxazol-7-amine.
Molecular Properties
| Compound Name | 3,4-dimethyl-1,2-benzoxazol-7-amine |
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| PubChem CID | 117110145 |
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| Molecular Formula | C9H10N2O |
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| Molecular Weight | 162.19 g/mol |
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| Exact Mass | 162.08 |
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| IUPAC Name | 3,4-dimethyl-1,2-benzoxazol-7-amine |
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| SMILES | Cc1ccc(N)c2onc(C)c12 |
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| InChI | InChI=1S/C9H10N2O/c1-5-3-4-7(10)9-8(5)6(2)11-12-9/h3-4H,10H2,1-2H3 |
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| InChIKey | FMXMQEBMIVHSBY-UHFFFAOYSA-N |
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| XLogP | 2.03 |
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| TPSA | 52.05 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | |
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| Heavy Atoms | 12 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 162.19 |
| LogP ≤ 5 | 2.03 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
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-dimethyl-1,2-benzoxazol-7-amine?
The IUPAC name of 3,4-dimethyl-1,2-benzoxazol-7-amine (CID 117110145) is 3,4-dimethyl-1,2-benzoxazol-7-amine.
What is the SMILES notation for 3,4-dimethyl-1,2-benzoxazol-7-amine?
The canonical SMILES for 3,4-dimethyl-1,2-benzoxazol-7-amine is Cc1ccc(N)c2onc(C)c12.
What is the InChIKey of 3,4-dimethyl-1,2-benzoxazol-7-amine?
The InChIKey is FMXMQEBMIVHSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O/c1-5-3-4-7(10)9-8(5)6(2)11-12-9/h3-4H,10H2,1-2H3.
What are the key properties of 3,4-dimethyl-1,2-benzoxazol-7-amine?
3,4-dimethyl-1,2-benzoxazol-7-amine has a molecular weight of 162.19 g/mol, XLogP of 2.03, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1,2-benzoxazol-7-amine is sourced from PubChem (CID 117110145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).