2-[3-[[(6-methylpyrazin-2-yl)amino]methyl]phenoxy]butanenitrile

C16H18N4O — CID 133471180

IUPAC2-[3-[[(6-methylpyrazin-2-yl)amino]methyl]phenoxy]butanenitrile
SMILESCCC(C#N)Oc1cccc(CNc2cncc(C)n2)c1
InChIInChI=1S/C16H18N4O/c1-3-14(8-17)21-15-6-4-5-13(7-15)10-19-16-11-18-9-12(2)20-16/h4-7,9,11,14H,3,10H2,1-2H3,(H,19,20)
InChIKeyBBHJQKCRIQEHKP-UHFFFAOYSA-N
MW282.35 g/mol
LogP3.08
Rot. Bonds6

About 2-[3-[[(6-methylpyrazin-2-yl)amino]methyl]phenoxy]butanenitrile

2-[3-[[(6-methylpyrazin-2-yl)amino]methyl]phenoxy]butanenitrile (PubChem CID 133471180) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 2-[3-[[(6-methylpyrazin-2-yl)amino]methyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name2-[3-[[(6-methylpyrazin-2-yl)amino]methyl]phenoxy]butanenitrile
PubChem CID133471180
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name2-[3-[[(6-methylpyrazin-2-yl)amino]methyl]phenoxy]butanenitrile
SMILESCCC(C#N)Oc1cccc(CNc2cncc(C)n2)c1
InChIInChI=1S/C16H18N4O/c1-3-14(8-17)21-15-6-4-5-13(7-15)10-19-16-11-18-9-12(2)20-16/h4-7,9,11,14H,3,10H2,1-2H3,(H,19,20)
InChIKeyBBHJQKCRIQEHKP-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[[(6-methylpyrazin-2-yl)amino]methyl]phenoxy]butanenitrile 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

2-[3-[(1,3-benzothiazol-2-ylamino)methyl]phenoxy]butanenitrile
CID 133312434
3-[[3-(1-cyanopropoxy)phenyl]methylamino]pyrazine-2-carbonitrile
CID 133312523
2-[3-(aminomethyl)phenoxy]butanenitrile;hydrochloride
CID 54593305
2-chloro-N-[[3-(1-cyanopropoxy)phenyl]methyl]acetamide
CID 146086070
N-methyl-1-[3-[[(6-methylpyrazin-2-yl)amino]methyl]phenyl]methanesulfonamide
CID 75507248
2-[3-[[(7-fluoroquinolin-4-yl)amino]methyl]phenoxy]butanenitrile
CID 133312428
2-[3-[(4-chloro-2-nitroanilino)methyl]phenoxy]butanenitrile
CID 133312482
2-[3-[(4-bromo-2-nitroanilino)methyl]phenoxy]butanenitrile
CID 133312469
[6-[(3-methoxyphenyl)methylamino]-2-methylpyrimidin-4-yl]cyanamide
CID 115266696
N-[(4-ethoxy-3-methylphenyl)methyl]-6-methylpyrazin-2-amine
CID 133470930
N-[[3-[(1R)-1-cyanopropoxy]phenyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862059
2-[3-(trifluoromethyl)phenoxy]butanenitrile
CID 55207608

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(6-methylpyrazin-2-yl)amino]methyl]phenoxy]butanenitrile?
The IUPAC name of 2-[3-[[(6-methylpyrazin-2-yl)amino]methyl]phenoxy]butanenitrile (CID 133471180) is 2-[3-[[(6-methylpyrazin-2-yl)amino]methyl]phenoxy]butanenitrile.
What is the SMILES notation for 2-[3-[[(6-methylpyrazin-2-yl)amino]methyl]phenoxy]butanenitrile?
The canonical SMILES for 2-[3-[[(6-methylpyrazin-2-yl)amino]methyl]phenoxy]butanenitrile is CCC(C#N)Oc1cccc(CNc2cncc(C)n2)c1.
What is the InChIKey of 2-[3-[[(6-methylpyrazin-2-yl)amino]methyl]phenoxy]butanenitrile?
The InChIKey is BBHJQKCRIQEHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-3-14(8-17)21-15-6-4-5-13(7-15)10-19-16-11-18-9-12(2)20-16/h4-7,9,11,14H,3,10H2,1-2H3,(H,19,20).
What are the key properties of 2-[3-[[(6-methylpyrazin-2-yl)amino]methyl]phenoxy]butanenitrile?
2-[3-[[(6-methylpyrazin-2-yl)amino]methyl]phenoxy]butanenitrile has a molecular weight of 282.35 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(6-methylpyrazin-2-yl)amino]methyl]phenoxy]butanenitrile is sourced from PubChem (CID 133471180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).