2-N-methyl-2-N-phenyl-1,3-benzoxazole-2,5-diamine

C14H13N3O — CID 79885344

IUPAC2-N-methyl-2-N-phenyl-1,3-benzoxazole-2,5-diamine
SMILESCN(c1ccccc1)c1nc2cc(N)ccc2o1
InChIInChI=1S/C14H13N3O/c1-17(11-5-3-2-4-6-11)14-16-12-9-10(15)7-8-13(12)18-14/h2-9H,15H2,1H3
InChIKeyJQENCTMUKITUJW-UHFFFAOYSA-N
MW239.28 g/mol
LogP3.18
Rot. Bonds2

About 2-N-methyl-2-N-phenyl-1,3-benzoxazole-2,5-diamine

2-N-methyl-2-N-phenyl-1,3-benzoxazole-2,5-diamine (PubChem CID 79885344) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 2-N-methyl-2-N-phenyl-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name2-N-methyl-2-N-phenyl-1,3-benzoxazole-2,5-diamine
PubChem CID79885344
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name2-N-methyl-2-N-phenyl-1,3-benzoxazole-2,5-diamine
SMILESCN(c1ccccc1)c1nc2cc(N)ccc2o1
InChIInChI=1S/C14H13N3O/c1-17(11-5-3-2-4-6-11)14-16-12-9-10(15)7-8-13(12)18-14/h2-9H,15H2,1H3
InChIKeyJQENCTMUKITUJW-UHFFFAOYSA-N
XLogP3.18
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 53.18
H-Bond Donors ≤ 51
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-methyl-2-N-phenyl-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 2-N-methyl-2-N-phenyl-1,3-benzoxazole-2,5-diamine (CID 79885344) is 2-N-methyl-2-N-phenyl-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 2-N-methyl-2-N-phenyl-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 2-N-methyl-2-N-phenyl-1,3-benzoxazole-2,5-diamine is CN(c1ccccc1)c1nc2cc(N)ccc2o1.
What is the InChIKey of 2-N-methyl-2-N-phenyl-1,3-benzoxazole-2,5-diamine?
The InChIKey is JQENCTMUKITUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c1-17(11-5-3-2-4-6-11)14-16-12-9-10(15)7-8-13(12)18-14/h2-9H,15H2,1H3.
What are the key properties of 2-N-methyl-2-N-phenyl-1,3-benzoxazole-2,5-diamine?
2-N-methyl-2-N-phenyl-1,3-benzoxazole-2,5-diamine has a molecular weight of 239.28 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-2-N-phenyl-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 79885344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).