About 4-chloro-5-methylbenzene-1,2-diamine
4-chloro-5-methylbenzene-1,2-diamine (PubChem CID 2801468) has the molecular formula C7H9ClN2
and a molecular weight of 156.62 g/mol. Its IUPAC name is 4-chloro-5-methylbenzene-1,2-diamine.
Molecular Properties
| Compound Name | 4-chloro-5-methylbenzene-1,2-diamine |
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| PubChem CID | 2801468 |
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| Molecular Formula | C7H9ClN2 |
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| Molecular Weight | 156.62 g/mol |
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| Exact Mass | 156.05 |
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| IUPAC Name | 4-chloro-5-methylbenzene-1,2-diamine |
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| SMILES | Cc1cc(N)c(N)cc1Cl |
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| InChI | InChI=1S/C7H9ClN2/c1-4-2-6(9)7(10)3-5(4)8/h2-3H,9-10H2,1H3 |
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| InChIKey | HOFKXNBVTNUDSH-UHFFFAOYSA-N |
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| XLogP | 1.81 |
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| TPSA | 52.04 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | |
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| Heavy Atoms | 10 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 156.62 |
| LogP ≤ 5 | 1.81 |
| H-Bond Donors ≤ 5 | 2 |
| 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 4-chloro-5-methylbenzene-1,2-diamine?
The IUPAC name of 4-chloro-5-methylbenzene-1,2-diamine (CID 2801468) is 4-chloro-5-methylbenzene-1,2-diamine.
What is the SMILES notation for 4-chloro-5-methylbenzene-1,2-diamine?
The canonical SMILES for 4-chloro-5-methylbenzene-1,2-diamine is Cc1cc(N)c(N)cc1Cl.
What is the InChIKey of 4-chloro-5-methylbenzene-1,2-diamine?
The InChIKey is HOFKXNBVTNUDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2/c1-4-2-6(9)7(10)3-5(4)8/h2-3H,9-10H2,1H3.
What are the key properties of 4-chloro-5-methylbenzene-1,2-diamine?
4-chloro-5-methylbenzene-1,2-diamine has a molecular weight of 156.62 g/mol, XLogP of 1.81, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methylbenzene-1,2-diamine is sourced from PubChem (CID 2801468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).