3-[[3-(1-cyanopropoxy)phenyl]methylamino]pyrazine-2-carbonitrile

C16H15N5O — CID 133312523

IUPAC3-[[3-(1-cyanopropoxy)phenyl]methylamino]pyrazine-2-carbonitrile
SMILESCCC(C#N)Oc1cccc(CNc2nccnc2C#N)c1
InChIInChI=1S/C16H15N5O/c1-2-13(9-17)22-14-5-3-4-12(8-14)11-21-16-15(10-18)19-6-7-20-16/h3-8,13H,2,11H2,1H3,(H,20,21)
InChIKeyPKVQQDLEUCVZCQ-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.64
Rot. Bonds6

About 3-[[3-(1-cyanopropoxy)phenyl]methylamino]pyrazine-2-carbonitrile

3-[[3-(1-cyanopropoxy)phenyl]methylamino]pyrazine-2-carbonitrile (PubChem CID 133312523) has the molecular formula C16H15N5O and a molecular weight of 293.33 g/mol. Its IUPAC name is 3-[[3-(1-cyanopropoxy)phenyl]methylamino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[[3-(1-cyanopropoxy)phenyl]methylamino]pyrazine-2-carbonitrile
PubChem CID133312523
Molecular FormulaC16H15N5O
Molecular Weight293.33 g/mol
Exact Mass293.13
IUPAC Name3-[[3-(1-cyanopropoxy)phenyl]methylamino]pyrazine-2-carbonitrile
SMILESCCC(C#N)Oc1cccc(CNc2nccnc2C#N)c1
InChIInChI=1S/C16H15N5O/c1-2-13(9-17)22-14-5-3-4-12(8-14)11-21-16-15(10-18)19-6-7-20-16/h3-8,13H,2,11H2,1H3,(H,20,21)
InChIKeyPKVQQDLEUCVZCQ-UHFFFAOYSA-N
XLogP2.64
TPSA94.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[3-(2-methylpropoxy)phenyl]methylamino]pyrazine-2-carbonitrile
CID 133284148
3-[[3-(methoxymethyl)phenyl]methylamino]pyrazine-2-carbonitrile
CID 62672178
2-[3-[[(7-fluoroquinolin-4-yl)amino]methyl]phenoxy]butanenitrile
CID 133312428
2-[3-[(1,3-benzothiazol-2-ylamino)methyl]phenoxy]butanenitrile
CID 133312434
2-[3-[[(6-methylpyrazin-2-yl)amino]methyl]phenoxy]butanenitrile
CID 133471180
2-[3-(aminomethyl)phenoxy]butanenitrile;hydrochloride
CID 54593305
2-chloro-N-[[3-(1-cyanopropoxy)phenyl]methyl]acetamide
CID 146086070
3-[2-[(3-methoxyphenyl)methoxy]ethylamino]pyrazine-2-carbonitrile
CID 133390217
2-[3-[(4-bromo-2-nitroanilino)methyl]phenoxy]butanenitrile
CID 133312469
2-[3-[(4-chloro-2-nitroanilino)methyl]phenoxy]butanenitrile
CID 133312482
3-[(4-hydroxyphenyl)methylamino]pyrazine-2-carbonitrile
CID 115605243
N-[[3-[(1R)-1-cyanopropoxy]phenyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862059

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1-cyanopropoxy)phenyl]methylamino]pyrazine-2-carbonitrile?
The IUPAC name of 3-[[3-(1-cyanopropoxy)phenyl]methylamino]pyrazine-2-carbonitrile (CID 133312523) is 3-[[3-(1-cyanopropoxy)phenyl]methylamino]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[[3-(1-cyanopropoxy)phenyl]methylamino]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[[3-(1-cyanopropoxy)phenyl]methylamino]pyrazine-2-carbonitrile is CCC(C#N)Oc1cccc(CNc2nccnc2C#N)c1.
What is the InChIKey of 3-[[3-(1-cyanopropoxy)phenyl]methylamino]pyrazine-2-carbonitrile?
The InChIKey is PKVQQDLEUCVZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O/c1-2-13(9-17)22-14-5-3-4-12(8-14)11-21-16-15(10-18)19-6-7-20-16/h3-8,13H,2,11H2,1H3,(H,20,21).
What are the key properties of 3-[[3-(1-cyanopropoxy)phenyl]methylamino]pyrazine-2-carbonitrile?
3-[[3-(1-cyanopropoxy)phenyl]methylamino]pyrazine-2-carbonitrile has a molecular weight of 293.33 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1-cyanopropoxy)phenyl]methylamino]pyrazine-2-carbonitrile is sourced from PubChem (CID 133312523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).