2-[4-[(3-methoxy-3-methylbutan-2-yl)amino]phenoxy]acetonitrile

C14H20N2O2 — CID 114228123

IUPAC2-[4-[(3-methoxy-3-methylbutan-2-yl)amino]phenoxy]acetonitrile
SMILESCOC(C)(C)C(C)Nc1ccc(OCC#N)cc1
InChIInChI=1S/C14H20N2O2/c1-11(14(2,3)17-4)16-12-5-7-13(8-6-12)18-10-9-15/h5-8,11,16H,10H2,1-4H3
InChIKeyFZBOUJKSSARUCI-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.81
Rot. Bonds6

About 2-[4-[(3-methoxy-3-methylbutan-2-yl)amino]phenoxy]acetonitrile

2-[4-[(3-methoxy-3-methylbutan-2-yl)amino]phenoxy]acetonitrile (PubChem CID 114228123) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-[4-[(3-methoxy-3-methylbutan-2-yl)amino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(3-methoxy-3-methylbutan-2-yl)amino]phenoxy]acetonitrile
PubChem CID114228123
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-[4-[(3-methoxy-3-methylbutan-2-yl)amino]phenoxy]acetonitrile
SMILESCOC(C)(C)C(C)Nc1ccc(OCC#N)cc1
InChIInChI=1S/C14H20N2O2/c1-11(14(2,3)17-4)16-12-5-7-13(8-6-12)18-10-9-15/h5-8,11,16H,10H2,1-4H3
InChIKeyFZBOUJKSSARUCI-UHFFFAOYSA-N
XLogP2.81
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-[4-[(3-methoxy-3-methylbutan-2-yl)amino]phenoxy]acetonitrile 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-[4-(heptan-4-ylamino)phenoxy]acetonitrile
CID 28653352
2-[4-(2,2-dimethylpropylamino)phenoxy]acetonitrile
CID 61324519
2-[4-[1-(4-methylphenyl)ethylamino]phenoxy]acetonitrile
CID 43203276
2-[4-[1-(3-methylpyrazin-2-yl)ethylamino]phenoxy]acetonitrile
CID 102613239
2-[4-[1-(2-chlorophenyl)ethylamino]phenoxy]acetonitrile
CID 43181580
2-[4-(octan-2-ylamino)phenoxy]acetonitrile
CID 43129974
2-[4-(nonan-2-ylamino)phenoxy]acetonitrile
CID 43129975
2-[4-[1-(3,5-dihydroxyphenyl)ethylamino]phenoxy]acetonitrile
CID 107705213
2-[4-[(2-methyl-1-thiophen-2-ylpropyl)amino]phenoxy]acetonitrile
CID 43767915
2-[4-[(3-hydroxy-2,2-dimethylpropyl)amino]phenoxy]acetonitrile
CID 81413860
2-[4-[1-(3,4-dichlorophenyl)ethylamino]phenoxy]acetonitrile
CID 43104190
2-[4-(1-cyclopropylbutylamino)phenoxy]acetonitrile
CID 113354006

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methoxy-3-methylbutan-2-yl)amino]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(3-methoxy-3-methylbutan-2-yl)amino]phenoxy]acetonitrile (CID 114228123) is 2-[4-[(3-methoxy-3-methylbutan-2-yl)amino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(3-methoxy-3-methylbutan-2-yl)amino]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(3-methoxy-3-methylbutan-2-yl)amino]phenoxy]acetonitrile is COC(C)(C)C(C)Nc1ccc(OCC#N)cc1.
What is the InChIKey of 2-[4-[(3-methoxy-3-methylbutan-2-yl)amino]phenoxy]acetonitrile?
The InChIKey is FZBOUJKSSARUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-11(14(2,3)17-4)16-12-5-7-13(8-6-12)18-10-9-15/h5-8,11,16H,10H2,1-4H3.
What are the key properties of 2-[4-[(3-methoxy-3-methylbutan-2-yl)amino]phenoxy]acetonitrile?
2-[4-[(3-methoxy-3-methylbutan-2-yl)amino]phenoxy]acetonitrile has a molecular weight of 248.33 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methoxy-3-methylbutan-2-yl)amino]phenoxy]acetonitrile is sourced from PubChem (CID 114228123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).