3-[[(4-amino-1,3-benzoxazol-2-yl)-methylamino]methyl]benzonitrile

C16H14N4O — CID 79882591

IUPAC3-[[(4-amino-1,3-benzoxazol-2-yl)-methylamino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)c1nc2c(N)cccc2o1
InChIInChI=1S/C16H14N4O/c1-20(10-12-5-2-4-11(8-12)9-17)16-19-15-13(18)6-3-7-14(15)21-16/h2-8H,10,18H2,1H3
InChIKeyNJHRJAFGZKTKFI-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.92
Rot. Bonds3

About 3-[[(4-amino-1,3-benzoxazol-2-yl)-methylamino]methyl]benzonitrile

3-[[(4-amino-1,3-benzoxazol-2-yl)-methylamino]methyl]benzonitrile (PubChem CID 79882591) has the molecular formula C16H14N4O and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-[[(4-amino-1,3-benzoxazol-2-yl)-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(4-amino-1,3-benzoxazol-2-yl)-methylamino]methyl]benzonitrile
PubChem CID79882591
Molecular FormulaC16H14N4O
Molecular Weight278.31 g/mol
Exact Mass278.12
IUPAC Name3-[[(4-amino-1,3-benzoxazol-2-yl)-methylamino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)c1nc2c(N)cccc2o1
InChIInChI=1S/C16H14N4O/c1-20(10-12-5-2-4-11(8-12)9-17)16-19-15-13(18)6-3-7-14(15)21-16/h2-8H,10,18H2,1H3
InChIKeyNJHRJAFGZKTKFI-UHFFFAOYSA-N
XLogP2.92
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.92
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-[[(4-amino-1,3-benzoxazol-2-yl)-methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[(4-amino-1,3-benzoxazol-2-yl)-methylamino]methyl]benzonitrile (CID 79882591) is 3-[[(4-amino-1,3-benzoxazol-2-yl)-methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(4-amino-1,3-benzoxazol-2-yl)-methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[(4-amino-1,3-benzoxazol-2-yl)-methylamino]methyl]benzonitrile is CN(Cc1cccc(C#N)c1)c1nc2c(N)cccc2o1.
What is the InChIKey of 3-[[(4-amino-1,3-benzoxazol-2-yl)-methylamino]methyl]benzonitrile?
The InChIKey is NJHRJAFGZKTKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O/c1-20(10-12-5-2-4-11(8-12)9-17)16-19-15-13(18)6-3-7-14(15)21-16/h2-8H,10,18H2,1H3.
What are the key properties of 3-[[(4-amino-1,3-benzoxazol-2-yl)-methylamino]methyl]benzonitrile?
3-[[(4-amino-1,3-benzoxazol-2-yl)-methylamino]methyl]benzonitrile has a molecular weight of 278.31 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-amino-1,3-benzoxazol-2-yl)-methylamino]methyl]benzonitrile is sourced from PubChem (CID 79882591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).