3-(N-(4-amino-1,3-benzoxazol-2-yl)anilino)propanenitrile

C16H14N4O — CID 79881652

IUPAC3-(N-(4-amino-1,3-benzoxazol-2-yl)anilino)propanenitrile
SMILESN#CCCN(c1ccccc1)c1nc2c(N)cccc2o1
InChIInChI=1S/C16H14N4O/c17-10-5-11-20(12-6-2-1-3-7-12)16-19-15-13(18)8-4-9-14(15)21-16/h1-4,6-9H,5,11,18H2
InChIKeyVKKFRRZIKVILFV-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.46
Rot. Bonds4

About 3-(N-(4-amino-1,3-benzoxazol-2-yl)anilino)propanenitrile

3-(N-(4-amino-1,3-benzoxazol-2-yl)anilino)propanenitrile (PubChem CID 79881652) has the molecular formula C16H14N4O and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-(N-(4-amino-1,3-benzoxazol-2-yl)anilino)propanenitrile.

Molecular Properties

Compound Name3-(N-(4-amino-1,3-benzoxazol-2-yl)anilino)propanenitrile
PubChem CID79881652
Molecular FormulaC16H14N4O
Molecular Weight278.31 g/mol
Exact Mass278.12
IUPAC Name3-(N-(4-amino-1,3-benzoxazol-2-yl)anilino)propanenitrile
SMILESN#CCCN(c1ccccc1)c1nc2c(N)cccc2o1
InChIInChI=1S/C16H14N4O/c17-10-5-11-20(12-6-2-1-3-7-12)16-19-15-13(18)8-4-9-14(15)21-16/h1-4,6-9H,5,11,18H2
InChIKeyVKKFRRZIKVILFV-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(N-(4-amino-1,3-benzoxazol-2-yl)anilino)propanenitrile?
The IUPAC name of 3-(N-(4-amino-1,3-benzoxazol-2-yl)anilino)propanenitrile (CID 79881652) is 3-(N-(4-amino-1,3-benzoxazol-2-yl)anilino)propanenitrile.
What is the SMILES notation for 3-(N-(4-amino-1,3-benzoxazol-2-yl)anilino)propanenitrile?
The canonical SMILES for 3-(N-(4-amino-1,3-benzoxazol-2-yl)anilino)propanenitrile is N#CCCN(c1ccccc1)c1nc2c(N)cccc2o1.
What is the InChIKey of 3-(N-(4-amino-1,3-benzoxazol-2-yl)anilino)propanenitrile?
The InChIKey is VKKFRRZIKVILFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O/c17-10-5-11-20(12-6-2-1-3-7-12)16-19-15-13(18)8-4-9-14(15)21-16/h1-4,6-9H,5,11,18H2.
What are the key properties of 3-(N-(4-amino-1,3-benzoxazol-2-yl)anilino)propanenitrile?
3-(N-(4-amino-1,3-benzoxazol-2-yl)anilino)propanenitrile has a molecular weight of 278.31 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(4-amino-1,3-benzoxazol-2-yl)anilino)propanenitrile is sourced from PubChem (CID 79881652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).