2,5-diaminophenol;2-methylbenzene-1,3-diamine

C13H18N4O — CID 161250673

IUPAC2,5-diaminophenol;2-methylbenzene-1,3-diamine
SMILESCc1c(N)cccc1N.Nc1ccc(N)c(O)c1
InChIInChI=1S/C7H10N2.C6H8N2O/c1-5-6(8)3-2-4-7(5)9;7-4-1-2-5(8)6(9)3-4/h2-4H,8-9H2,1H3;1-3,9H,7-8H2
InChIKeyVBFOCYYYWVQLMT-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.72
Rot. Bonds

About 2,5-diaminophenol;2-methylbenzene-1,3-diamine

2,5-diaminophenol;2-methylbenzene-1,3-diamine (PubChem CID 161250673) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 2,5-diaminophenol;2-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name2,5-diaminophenol;2-methylbenzene-1,3-diamine
PubChem CID161250673
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name2,5-diaminophenol;2-methylbenzene-1,3-diamine
SMILESCc1c(N)cccc1N.Nc1ccc(N)c(O)c1
InChIInChI=1S/C7H10N2.C6H8N2O/c1-5-6(8)3-2-4-7(5)9;7-4-1-2-5(8)6(9)3-4/h2-4H,8-9H2,1H3;1-3,9H,7-8H2
InChIKeyVBFOCYYYWVQLMT-UHFFFAOYSA-N
XLogP1.72
TPSA124.31 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-diaminophenol;2-methylbenzene-1,3-diamine?
The IUPAC name of 2,5-diaminophenol;2-methylbenzene-1,3-diamine (CID 161250673) is 2,5-diaminophenol;2-methylbenzene-1,3-diamine.
What is the SMILES notation for 2,5-diaminophenol;2-methylbenzene-1,3-diamine?
The canonical SMILES for 2,5-diaminophenol;2-methylbenzene-1,3-diamine is Cc1c(N)cccc1N.Nc1ccc(N)c(O)c1.
What is the InChIKey of 2,5-diaminophenol;2-methylbenzene-1,3-diamine?
The InChIKey is VBFOCYYYWVQLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2.C6H8N2O/c1-5-6(8)3-2-4-7(5)9;7-4-1-2-5(8)6(9)3-4/h2-4H,8-9H2,1H3;1-3,9H,7-8H2.
What are the key properties of 2,5-diaminophenol;2-methylbenzene-1,3-diamine?
2,5-diaminophenol;2-methylbenzene-1,3-diamine has a molecular weight of 246.31 g/mol, XLogP of 1.72, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diaminophenol;2-methylbenzene-1,3-diamine is sourced from PubChem (CID 161250673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).