2-N-(2,3-dimethylphenyl)-1,3-benzoxazole-2,5-diamine

C15H15N3O — CID 79885014

IUPAC2-N-(2,3-dimethylphenyl)-1,3-benzoxazole-2,5-diamine
SMILESCc1cccc(Nc2nc3cc(N)ccc3o2)c1C
InChIInChI=1S/C15H15N3O/c1-9-4-3-5-12(10(9)2)17-15-18-13-8-11(16)6-7-14(13)19-15/h3-8H,16H2,1-2H3,(H,17,18)
InChIKeyZGARYJSJDYHIST-UHFFFAOYSA-N
MW253.31 g/mol
LogP3.77
Rot. Bonds2

About 2-N-(2,3-dimethylphenyl)-1,3-benzoxazole-2,5-diamine

2-N-(2,3-dimethylphenyl)-1,3-benzoxazole-2,5-diamine (PubChem CID 79885014) has the molecular formula C15H15N3O and a molecular weight of 253.31 g/mol. Its IUPAC name is 2-N-(2,3-dimethylphenyl)-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name2-N-(2,3-dimethylphenyl)-1,3-benzoxazole-2,5-diamine
PubChem CID79885014
Molecular FormulaC15H15N3O
Molecular Weight253.31 g/mol
Exact Mass253.12
IUPAC Name2-N-(2,3-dimethylphenyl)-1,3-benzoxazole-2,5-diamine
SMILESCc1cccc(Nc2nc3cc(N)ccc3o2)c1C
InChIInChI=1S/C15H15N3O/c1-9-4-3-5-12(10(9)2)17-15-18-13-8-11(16)6-7-14(13)19-15/h3-8H,16H2,1-2H3,(H,17,18)
InChIKeyZGARYJSJDYHIST-UHFFFAOYSA-N
XLogP3.77
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2,3-dimethylphenyl)-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 2-N-(2,3-dimethylphenyl)-1,3-benzoxazole-2,5-diamine (CID 79885014) is 2-N-(2,3-dimethylphenyl)-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 2-N-(2,3-dimethylphenyl)-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 2-N-(2,3-dimethylphenyl)-1,3-benzoxazole-2,5-diamine is Cc1cccc(Nc2nc3cc(N)ccc3o2)c1C.
What is the InChIKey of 2-N-(2,3-dimethylphenyl)-1,3-benzoxazole-2,5-diamine?
The InChIKey is ZGARYJSJDYHIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c1-9-4-3-5-12(10(9)2)17-15-18-13-8-11(16)6-7-14(13)19-15/h3-8H,16H2,1-2H3,(H,17,18).
What are the key properties of 2-N-(2,3-dimethylphenyl)-1,3-benzoxazole-2,5-diamine?
2-N-(2,3-dimethylphenyl)-1,3-benzoxazole-2,5-diamine has a molecular weight of 253.31 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,3-dimethylphenyl)-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 79885014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).