3-[amino-(5-phenyl-1,3-benzoxazol-2-yl)amino]propanenitrile

C16H14N4O — CID 14169853

IUPAC3-[amino-(5-phenyl-1,3-benzoxazol-2-yl)amino]propanenitrile
SMILESN#CCCN(N)c1nc2cc(-c3ccccc3)ccc2o1
InChIInChI=1S/C16H14N4O/c17-9-4-10-20(18)16-19-14-11-13(7-8-15(14)21-16)12-5-2-1-3-6-12/h1-3,5-8,11H,4,10,18H2
InChIKeyVNUQZWFQAUPGES-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.09
Rot. Bonds4

About 3-[amino-(5-phenyl-1,3-benzoxazol-2-yl)amino]propanenitrile

3-[amino-(5-phenyl-1,3-benzoxazol-2-yl)amino]propanenitrile (PubChem CID 14169853) has the molecular formula C16H14N4O and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-[amino-(5-phenyl-1,3-benzoxazol-2-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[amino-(5-phenyl-1,3-benzoxazol-2-yl)amino]propanenitrile
PubChem CID14169853
Molecular FormulaC16H14N4O
Molecular Weight278.31 g/mol
Exact Mass278.12
IUPAC Name3-[amino-(5-phenyl-1,3-benzoxazol-2-yl)amino]propanenitrile
SMILESN#CCCN(N)c1nc2cc(-c3ccccc3)ccc2o1
InChIInChI=1S/C16H14N4O/c17-9-4-10-20(18)16-19-14-11-13(7-8-15(14)21-16)12-5-2-1-3-6-12/h1-3,5-8,11H,4,10,18H2
InChIKeyVNUQZWFQAUPGES-UHFFFAOYSA-N
XLogP3.09
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[amino-(5-phenyl-1,3-benzoxazol-2-yl)amino]propanenitrile?
The IUPAC name of 3-[amino-(5-phenyl-1,3-benzoxazol-2-yl)amino]propanenitrile (CID 14169853) is 3-[amino-(5-phenyl-1,3-benzoxazol-2-yl)amino]propanenitrile.
What is the SMILES notation for 3-[amino-(5-phenyl-1,3-benzoxazol-2-yl)amino]propanenitrile?
The canonical SMILES for 3-[amino-(5-phenyl-1,3-benzoxazol-2-yl)amino]propanenitrile is N#CCCN(N)c1nc2cc(-c3ccccc3)ccc2o1.
What is the InChIKey of 3-[amino-(5-phenyl-1,3-benzoxazol-2-yl)amino]propanenitrile?
The InChIKey is VNUQZWFQAUPGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O/c17-9-4-10-20(18)16-19-14-11-13(7-8-15(14)21-16)12-5-2-1-3-6-12/h1-3,5-8,11H,4,10,18H2.
What are the key properties of 3-[amino-(5-phenyl-1,3-benzoxazol-2-yl)amino]propanenitrile?
3-[amino-(5-phenyl-1,3-benzoxazol-2-yl)amino]propanenitrile has a molecular weight of 278.31 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-(5-phenyl-1,3-benzoxazol-2-yl)amino]propanenitrile is sourced from PubChem (CID 14169853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).