4-aminophenol;2-methylbenzene-1,4-diamine

C13H17N3O — CID 160894868

IUPAC4-aminophenol;2-methylbenzene-1,4-diamine
SMILESCc1cc(N)ccc1N.Nc1ccc(O)cc1
InChIInChI=1S/C7H10N2.C6H7NO/c1-5-4-6(8)2-3-7(5)9;7-5-1-3-6(8)4-2-5/h2-4H,8-9H2,1H3;1-4,8H,7H2
InChIKeySOSUSMOLFSOZRH-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.13
Rot. Bonds

About 4-aminophenol;2-methylbenzene-1,4-diamine

4-aminophenol;2-methylbenzene-1,4-diamine (PubChem CID 160894868) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 4-aminophenol;2-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-aminophenol;2-methylbenzene-1,4-diamine
PubChem CID160894868
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name4-aminophenol;2-methylbenzene-1,4-diamine
SMILESCc1cc(N)ccc1N.Nc1ccc(O)cc1
InChIInChI=1S/C7H10N2.C6H7NO/c1-5-4-6(8)2-3-7(5)9;7-5-1-3-6(8)4-2-5/h2-4H,8-9H2,1H3;1-4,8H,7H2
InChIKeySOSUSMOLFSOZRH-UHFFFAOYSA-N
XLogP2.13
TPSA98.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-aminophenol;2-methylbenzene-1,4-diamine?
The IUPAC name of 4-aminophenol;2-methylbenzene-1,4-diamine (CID 160894868) is 4-aminophenol;2-methylbenzene-1,4-diamine.
What is the SMILES notation for 4-aminophenol;2-methylbenzene-1,4-diamine?
The canonical SMILES for 4-aminophenol;2-methylbenzene-1,4-diamine is Cc1cc(N)ccc1N.Nc1ccc(O)cc1.
What is the InChIKey of 4-aminophenol;2-methylbenzene-1,4-diamine?
The InChIKey is SOSUSMOLFSOZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2.C6H7NO/c1-5-4-6(8)2-3-7(5)9;7-5-1-3-6(8)4-2-5/h2-4H,8-9H2,1H3;1-4,8H,7H2.
What are the key properties of 4-aminophenol;2-methylbenzene-1,4-diamine?
4-aminophenol;2-methylbenzene-1,4-diamine has a molecular weight of 231.30 g/mol, XLogP of 2.13, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminophenol;2-methylbenzene-1,4-diamine is sourced from PubChem (CID 160894868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).