3-[(6-amino-1,3-benzoxazol-2-yl)-methylamino]benzonitrile

C15H12N4O — CID 79893304

IUPAC3-[(6-amino-1,3-benzoxazol-2-yl)-methylamino]benzonitrile
SMILESCN(c1cccc(C#N)c1)c1nc2ccc(N)cc2o1
InChIInChI=1S/C15H12N4O/c1-19(12-4-2-3-10(7-12)9-16)15-18-13-6-5-11(17)8-14(13)20-15/h2-8H,17H2,1H3
InChIKeyIHBCCGUJTYNUSH-UHFFFAOYSA-N
MW264.29 g/mol
LogP3.05
Rot. Bonds2

About 3-[(6-amino-1,3-benzoxazol-2-yl)-methylamino]benzonitrile

3-[(6-amino-1,3-benzoxazol-2-yl)-methylamino]benzonitrile (PubChem CID 79893304) has the molecular formula C15H12N4O and a molecular weight of 264.29 g/mol. Its IUPAC name is 3-[(6-amino-1,3-benzoxazol-2-yl)-methylamino]benzonitrile.

Molecular Properties

Compound Name3-[(6-amino-1,3-benzoxazol-2-yl)-methylamino]benzonitrile
PubChem CID79893304
Molecular FormulaC15H12N4O
Molecular Weight264.29 g/mol
Exact Mass264.10
IUPAC Name3-[(6-amino-1,3-benzoxazol-2-yl)-methylamino]benzonitrile
SMILESCN(c1cccc(C#N)c1)c1nc2ccc(N)cc2o1
InChIInChI=1S/C15H12N4O/c1-19(12-4-2-3-10(7-12)9-16)15-18-13-6-5-11(17)8-14(13)20-15/h2-8H,17H2,1H3
InChIKeyIHBCCGUJTYNUSH-UHFFFAOYSA-N
XLogP3.05
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-methyl-2-N-(3-methylphenyl)-1,3-benzoxazole-2,6-diamine
CID 79893294
2-N-methyl-2-N-phenyl-1,3-benzoxazole-2,5-diamine
CID 79885344
3-[(6-aminopyrazin-2-yl)-methylamino]benzonitrile
CID 80648145
3-[methyl(quinoxalin-2-yl)amino]benzonitrile
CID 62982621
3-[(6-amino-1,3-benzoxazol-2-yl)-propan-2-ylamino]propanenitrile
CID 79893497
2-chloro-6-(3-cyano-N-methylanilino)pyridine-4-carbonitrile
CID 83076502
1-[(6-amino-1,3-benzoxazol-2-yl)-methylamino]propan-2-ol
CID 79892783
3-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]-methylamino]benzonitrile
CID 102718398
3-[methyl(pyridin-4-yl)amino]benzonitrile
CID 62983134
3-[(3-amino-2-pyridinyl)-methylamino]benzonitrile
CID 62983159
3-[1,3-benzoxazol-2-yl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 76979454
3-[(5-amino-6-ethoxy-2-pyridinyl)-methylamino]benzonitrile
CID 62981428

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-1,3-benzoxazol-2-yl)-methylamino]benzonitrile?
The IUPAC name of 3-[(6-amino-1,3-benzoxazol-2-yl)-methylamino]benzonitrile (CID 79893304) is 3-[(6-amino-1,3-benzoxazol-2-yl)-methylamino]benzonitrile.
What is the SMILES notation for 3-[(6-amino-1,3-benzoxazol-2-yl)-methylamino]benzonitrile?
The canonical SMILES for 3-[(6-amino-1,3-benzoxazol-2-yl)-methylamino]benzonitrile is CN(c1cccc(C#N)c1)c1nc2ccc(N)cc2o1.
What is the InChIKey of 3-[(6-amino-1,3-benzoxazol-2-yl)-methylamino]benzonitrile?
The InChIKey is IHBCCGUJTYNUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O/c1-19(12-4-2-3-10(7-12)9-16)15-18-13-6-5-11(17)8-14(13)20-15/h2-8H,17H2,1H3.
What are the key properties of 3-[(6-amino-1,3-benzoxazol-2-yl)-methylamino]benzonitrile?
3-[(6-amino-1,3-benzoxazol-2-yl)-methylamino]benzonitrile has a molecular weight of 264.29 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-1,3-benzoxazol-2-yl)-methylamino]benzonitrile is sourced from PubChem (CID 79893304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).