(2S)-2-(2-methoxyanilino)-2-(4-methoxyphenyl)acetonitrile

C16H16N2O2 — CID 936869

IUPAC(2S)-2-(2-methoxyanilino)-2-(4-methoxyphenyl)acetonitrile
SMILESCOc1ccc([C@@H](C#N)Nc2ccccc2OC)cc1
InChIInChI=1S/C16H16N2O2/c1-19-13-9-7-12(8-10-13)15(11-17)18-14-5-3-4-6-16(14)20-2/h3-10,15,18H,1-2H3/t15-/m1/s1
InChIKeyFGABQOBKYNDIFH-OAHLLOKOSA-N
MW268.32 g/mol
LogP3.38
Rot. Bonds5

About (2S)-2-(2-methoxyanilino)-2-(4-methoxyphenyl)acetonitrile

(2S)-2-(2-methoxyanilino)-2-(4-methoxyphenyl)acetonitrile (PubChem CID 936869) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is (2S)-2-(2-methoxyanilino)-2-(4-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name(2S)-2-(2-methoxyanilino)-2-(4-methoxyphenyl)acetonitrile
PubChem CID936869
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name(2S)-2-(2-methoxyanilino)-2-(4-methoxyphenyl)acetonitrile
SMILESCOc1ccc([C@@H](C#N)Nc2ccccc2OC)cc1
InChIInChI=1S/C16H16N2O2/c1-19-13-9-7-12(8-10-13)15(11-17)18-14-5-3-4-6-16(14)20-2/h3-10,15,18H,1-2H3/t15-/m1/s1
InChIKeyFGABQOBKYNDIFH-OAHLLOKOSA-N
XLogP3.38
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethylphenyl)-2-(2-methoxyanilino)acetonitrile
CID 61005424
2-(3-hydroxy-4-methoxyphenyl)-2-(2-methoxyanilino)acetonitrile
CID 61005779
(2S)-2-anilino-2-(4-methoxyphenyl)acetonitrile
CID 899635
2-(3-fluoro-4-hydroxyphenyl)-2-(2-methoxyanilino)acetonitrile
CID 107686157
2-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-methoxyanilino)acetonitrile
CID 61004887
(2R)-2-[bis(4-methoxyphenyl)methylamino]-2-phenylacetonitrile
CID 101059199
2-(2-methoxyanilino)-2-(2-methyl-1,3-thiazol-4-yl)acetonitrile
CID 113472184
2-(4-methoxyphenyl)-2-[[(1S)-1-phenylethyl]amino]acetonitrile;hydrochloride
CID 11845550
2-(2-fluoroanilino)-2-(4-propan-2-yloxyphenyl)acetonitrile
CID 61006470
2-(2-bromoanilino)-2-(3-hydroxy-4-methoxyphenyl)acetonitrile
CID 61006456
2-(3-chloro-4-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile
CID 65026574
2-(4-hydroxy-3-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile
CID 60987304

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methoxyanilino)-2-(4-methoxyphenyl)acetonitrile?
The IUPAC name of (2S)-2-(2-methoxyanilino)-2-(4-methoxyphenyl)acetonitrile (CID 936869) is (2S)-2-(2-methoxyanilino)-2-(4-methoxyphenyl)acetonitrile.
What is the SMILES notation for (2S)-2-(2-methoxyanilino)-2-(4-methoxyphenyl)acetonitrile?
The canonical SMILES for (2S)-2-(2-methoxyanilino)-2-(4-methoxyphenyl)acetonitrile is COc1ccc([C@@H](C#N)Nc2ccccc2OC)cc1.
What is the InChIKey of (2S)-2-(2-methoxyanilino)-2-(4-methoxyphenyl)acetonitrile?
The InChIKey is FGABQOBKYNDIFH-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-19-13-9-7-12(8-10-13)15(11-17)18-14-5-3-4-6-16(14)20-2/h3-10,15,18H,1-2H3/t15-/m1/s1.
What are the key properties of (2S)-2-(2-methoxyanilino)-2-(4-methoxyphenyl)acetonitrile?
(2S)-2-(2-methoxyanilino)-2-(4-methoxyphenyl)acetonitrile has a molecular weight of 268.32 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methoxyanilino)-2-(4-methoxyphenyl)acetonitrile is sourced from PubChem (CID 936869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).