2-anilino-2-(2,3,4-trimethoxyphenyl)acetonitrile

C17H18N2O3 — CID 102232248

IUPAC2-anilino-2-(2,3,4-trimethoxyphenyl)acetonitrile
SMILESCOc1ccc(C(C#N)Nc2ccccc2)c(OC)c1OC
InChIInChI=1S/C17H18N2O3/c1-20-15-10-9-13(16(21-2)17(15)22-3)14(11-18)19-12-7-5-4-6-8-12/h4-10,14,19H,1-3H3
InChIKeyIYCAPKDYSSZENB-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.39
Rot. Bonds6

About 2-anilino-2-(2,3,4-trimethoxyphenyl)acetonitrile

2-anilino-2-(2,3,4-trimethoxyphenyl)acetonitrile (PubChem CID 102232248) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-anilino-2-(2,3,4-trimethoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-anilino-2-(2,3,4-trimethoxyphenyl)acetonitrile
PubChem CID102232248
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name2-anilino-2-(2,3,4-trimethoxyphenyl)acetonitrile
SMILESCOc1ccc(C(C#N)Nc2ccccc2)c(OC)c1OC
InChIInChI=1S/C17H18N2O3/c1-20-15-10-9-13(16(21-2)17(15)22-3)14(11-18)19-12-7-5-4-6-8-12/h4-10,14,19H,1-3H3
InChIKeyIYCAPKDYSSZENB-UHFFFAOYSA-N
XLogP3.39
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-anilino-2-(3,4,5-trimethoxyphenyl)acetonitrile
CID 102470175
(2S)-2-anilino-2-(4-methoxyphenyl)acetonitrile
CID 899635
2-(4-bromoanilino)-2-(5-bromo-2-methoxyphenyl)acetonitrile
CID 60988043
2-(2,5-dimethoxyphenyl)-2-(4-fluoroanilino)acetonitrile
CID 60987531
2-(4-methoxynaphthalen-1-yl)-2-phenylacetonitrile
CID 16736122
(1S)-1-phenyl-N-[(1S)-1-(2,3,4-trimethoxyphenyl)ethyl]ethanamine
CID 14247701
(1S,2R)-1,2-bis(2-methoxyphenyl)-N,N'-diphenylethane-1,2-diamine
CID 12543528
2-(2,3-dimethoxyphenyl)-2-(2-methylpropylamino)acetonitrile
CID 54887599
2-anilino-2-methoxyacetonitrile
CID 68980759
2-(2-chloro-3,4-dimethoxyphenyl)-2-(prop-2-ynylamino)acetonitrile
CID 63632909
2-anilino-2-(4-propan-2-ylphenyl)acetonitrile
CID 54886538
1-(dibromomethyl)-2,3,4-trimethoxybenzene
CID 87568528

Frequently Asked Questions

What is the IUPAC name of 2-anilino-2-(2,3,4-trimethoxyphenyl)acetonitrile?
The IUPAC name of 2-anilino-2-(2,3,4-trimethoxyphenyl)acetonitrile (CID 102232248) is 2-anilino-2-(2,3,4-trimethoxyphenyl)acetonitrile.
What is the SMILES notation for 2-anilino-2-(2,3,4-trimethoxyphenyl)acetonitrile?
The canonical SMILES for 2-anilino-2-(2,3,4-trimethoxyphenyl)acetonitrile is COc1ccc(C(C#N)Nc2ccccc2)c(OC)c1OC.
What is the InChIKey of 2-anilino-2-(2,3,4-trimethoxyphenyl)acetonitrile?
The InChIKey is IYCAPKDYSSZENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-20-15-10-9-13(16(21-2)17(15)22-3)14(11-18)19-12-7-5-4-6-8-12/h4-10,14,19H,1-3H3.
What are the key properties of 2-anilino-2-(2,3,4-trimethoxyphenyl)acetonitrile?
2-anilino-2-(2,3,4-trimethoxyphenyl)acetonitrile has a molecular weight of 298.34 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-2-(2,3,4-trimethoxyphenyl)acetonitrile is sourced from PubChem (CID 102232248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).