4-amino-3-[1,3-benzoxazol-6-yl(methyl)amino]benzonitrile

C15H12N4O — CID 115127257

IUPAC4-amino-3-[1,3-benzoxazol-6-yl(methyl)amino]benzonitrile
SMILESCN(c1ccc2ncoc2c1)c1cc(C#N)ccc1N
InChIInChI=1S/C15H12N4O/c1-19(14-6-10(8-16)2-4-12(14)17)11-3-5-13-15(7-11)20-9-18-13/h2-7,9H,17H2,1H3
InChIKeyBNZQROFOHZDFIM-UHFFFAOYSA-N
MW264.29 g/mol
LogP3.05
Rot. Bonds2

About 4-amino-3-[1,3-benzoxazol-6-yl(methyl)amino]benzonitrile

4-amino-3-[1,3-benzoxazol-6-yl(methyl)amino]benzonitrile (PubChem CID 115127257) has the molecular formula C15H12N4O and a molecular weight of 264.29 g/mol. Its IUPAC name is 4-amino-3-[1,3-benzoxazol-6-yl(methyl)amino]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[1,3-benzoxazol-6-yl(methyl)amino]benzonitrile
PubChem CID115127257
Molecular FormulaC15H12N4O
Molecular Weight264.29 g/mol
Exact Mass264.10
IUPAC Name4-amino-3-[1,3-benzoxazol-6-yl(methyl)amino]benzonitrile
SMILESCN(c1ccc2ncoc2c1)c1cc(C#N)ccc1N
InChIInChI=1S/C15H12N4O/c1-19(14-6-10(8-16)2-4-12(14)17)11-3-5-13-15(7-11)20-9-18-13/h2-7,9H,17H2,1H3
InChIKeyBNZQROFOHZDFIM-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

4-amino-3-[1,3-benzodioxol-5-yl(methyl)amino]benzonitrile
CID 115127241
4-amino-3-[methyl(pyridin-4-yl)amino]benzonitrile
CID 115127265
4-[1,3-benzoxazol-6-yl(methyl)amino]-2-oxo-1H-pyrimidine-6-carbonitrile
CID 115143543
2-N-(1,3-benzoxazol-6-yl)-2-N-methylpropane-1,2-diamine
CID 117039932
N-[3-(aminomethyl)phenyl]-N-methyl-1,3-benzoxazol-6-amine
CID 117041534
3-N-(1,3-benzoxazol-6-yl)-1-N,3-N-dimethylbenzene-1,3-diamine
CID 117041076
4-amino-3-(N,2,4-trimethylanilino)benzonitrile
CID 104711826
4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzonitrile
CID 104712233
4-amino-3-[methyl(propan-2-yl)amino]benzonitrile
CID 104711322
4-amino-3-[tert-butyl(methyl)amino]benzonitrile
CID 115127229
4-amino-3-[2-hydroxyethyl(methyl)amino]benzonitrile
CID 104711488
4-amino-3-(2-methoxy-N-methylanilino)benzonitrile
CID 104711821

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[1,3-benzoxazol-6-yl(methyl)amino]benzonitrile?
The IUPAC name of 4-amino-3-[1,3-benzoxazol-6-yl(methyl)amino]benzonitrile (CID 115127257) is 4-amino-3-[1,3-benzoxazol-6-yl(methyl)amino]benzonitrile.
What is the SMILES notation for 4-amino-3-[1,3-benzoxazol-6-yl(methyl)amino]benzonitrile?
The canonical SMILES for 4-amino-3-[1,3-benzoxazol-6-yl(methyl)amino]benzonitrile is CN(c1ccc2ncoc2c1)c1cc(C#N)ccc1N.
What is the InChIKey of 4-amino-3-[1,3-benzoxazol-6-yl(methyl)amino]benzonitrile?
The InChIKey is BNZQROFOHZDFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O/c1-19(14-6-10(8-16)2-4-12(14)17)11-3-5-13-15(7-11)20-9-18-13/h2-7,9H,17H2,1H3.
What are the key properties of 4-amino-3-[1,3-benzoxazol-6-yl(methyl)amino]benzonitrile?
4-amino-3-[1,3-benzoxazol-6-yl(methyl)amino]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 4-amino-3-[1,3-benzoxazol-6-yl(methyl)amino]benzonitrile is sourced from PubChem (CID 115127257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).