3-[[3-(2-methylpropoxy)phenyl]methylamino]pyrazine-2-carbonitrile

C16H18N4O — CID 133284148

IUPAC3-[[3-(2-methylpropoxy)phenyl]methylamino]pyrazine-2-carbonitrile
SMILESCC(C)COc1cccc(CNc2nccnc2C#N)c1
InChIInChI=1S/C16H18N4O/c1-12(2)11-21-14-5-3-4-13(8-14)10-20-16-15(9-17)18-6-7-19-16/h3-8,12H,10-11H2,1-2H3,(H,19,20)
InChIKeyXYHCCWPXOMFXCY-UHFFFAOYSA-N
MW282.35 g/mol
LogP3.00
Rot. Bonds6

About 3-[[3-(2-methylpropoxy)phenyl]methylamino]pyrazine-2-carbonitrile

3-[[3-(2-methylpropoxy)phenyl]methylamino]pyrazine-2-carbonitrile (PubChem CID 133284148) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 3-[[3-(2-methylpropoxy)phenyl]methylamino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[[3-(2-methylpropoxy)phenyl]methylamino]pyrazine-2-carbonitrile
PubChem CID133284148
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name3-[[3-(2-methylpropoxy)phenyl]methylamino]pyrazine-2-carbonitrile
SMILESCC(C)COc1cccc(CNc2nccnc2C#N)c1
InChIInChI=1S/C16H18N4O/c1-12(2)11-21-14-5-3-4-13(8-14)10-20-16-15(9-17)18-6-7-19-16/h3-8,12H,10-11H2,1-2H3,(H,19,20)
InChIKeyXYHCCWPXOMFXCY-UHFFFAOYSA-N
XLogP3.00
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[3-(2-methylpropoxy)phenyl]methylamino]pyrazine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[3-(1-cyanopropoxy)phenyl]methylamino]pyrazine-2-carbonitrile
CID 133312523
3-[[3-(methoxymethyl)phenyl]methylamino]pyrazine-2-carbonitrile
CID 62672178
3-[2-[(3-methoxyphenyl)methoxy]ethylamino]pyrazine-2-carbonitrile
CID 133390217
3-methoxy-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline
CID 39386919
2,4,5-trichloro-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline
CID 54797603
2,5-dimethyl-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline
CID 39384043
N-[[3-(2-methylpropoxy)phenyl]methyl]-3-phenylmethoxyaniline
CID 54801649
5-chloro-6-[[3-(2-methylpropoxy)phenyl]methylamino]pyridine-3-carboxamide
CID 133272654
4-[[3-(2-methylpropoxy)phenyl]methylamino]pyridine-3-carboxamide
CID 133468564
3-[(4-hydroxyphenyl)methylamino]pyrazine-2-carbonitrile
CID 115605243
2,5-dimethoxy-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline
CID 54796992
1-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]-4,5-dihydroimidazol-2-amine;hydroiodide
CID 120970488

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-methylpropoxy)phenyl]methylamino]pyrazine-2-carbonitrile?
The IUPAC name of 3-[[3-(2-methylpropoxy)phenyl]methylamino]pyrazine-2-carbonitrile (CID 133284148) is 3-[[3-(2-methylpropoxy)phenyl]methylamino]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[[3-(2-methylpropoxy)phenyl]methylamino]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[[3-(2-methylpropoxy)phenyl]methylamino]pyrazine-2-carbonitrile is CC(C)COc1cccc(CNc2nccnc2C#N)c1.
What is the InChIKey of 3-[[3-(2-methylpropoxy)phenyl]methylamino]pyrazine-2-carbonitrile?
The InChIKey is XYHCCWPXOMFXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-12(2)11-21-14-5-3-4-13(8-14)10-20-16-15(9-17)18-6-7-19-16/h3-8,12H,10-11H2,1-2H3,(H,19,20).
What are the key properties of 3-[[3-(2-methylpropoxy)phenyl]methylamino]pyrazine-2-carbonitrile?
3-[[3-(2-methylpropoxy)phenyl]methylamino]pyrazine-2-carbonitrile has a molecular weight of 282.35 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-methylpropoxy)phenyl]methylamino]pyrazine-2-carbonitrile is sourced from PubChem (CID 133284148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).