2-(4-methoxy-N,2,3,5-tetramethylanilino)acetonitrile

C13H18N2O — CID 115130861

IUPAC2-(4-methoxy-N,2,3,5-tetramethylanilino)acetonitrile
SMILESCOc1c(C)cc(N(C)CC#N)c(C)c1C
InChIInChI=1S/C13H18N2O/c1-9-8-12(15(4)7-6-14)10(2)11(3)13(9)16-5/h8H,7H2,1-5H3
InChIKeyQZGNUUMHTQAXQX-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.58
Rot. Bonds3

About 2-(4-methoxy-N,2,3,5-tetramethylanilino)acetonitrile

2-(4-methoxy-N,2,3,5-tetramethylanilino)acetonitrile (PubChem CID 115130861) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-(4-methoxy-N,2,3,5-tetramethylanilino)acetonitrile.

Molecular Properties

Compound Name2-(4-methoxy-N,2,3,5-tetramethylanilino)acetonitrile
PubChem CID115130861
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-(4-methoxy-N,2,3,5-tetramethylanilino)acetonitrile
SMILESCOc1c(C)cc(N(C)CC#N)c(C)c1C
InChIInChI=1S/C13H18N2O/c1-9-8-12(15(4)7-6-14)10(2)11(3)13(9)16-5/h8H,7H2,1-5H3
InChIKeyQZGNUUMHTQAXQX-UHFFFAOYSA-N
XLogP2.58
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxy-N,2,3,5-tetramethylanilino)ethanethiol
CID 115223814
ethyl 2-(4-methoxy-N,2,3,5-tetramethylanilino)acetate
CID 115257305
2-ethyl-N'-(4-methoxy-2,3,5-trimethylphenyl)-N'-methylpropane-1,3-diamine
CID 115251353
2-(4-methoxy-N,2,3,5-tetramethylanilino)-2-oxoacetic acid
CID 115141236
2-N-(4-methoxy-2,3,5-trimethylphenyl)-2-N,2-dimethylpropane-1,2-diamine
CID 115131786
2-(4-methoxy-3,5-dimethylphenyl)acetonitrile
CID 45091198
4-(dimethylamino)-4-(4-methoxy-2,3,5-trimethylphenyl)butanenitrile
CID 116910085
2-N-(4-methoxy-2,3,5-trimethylphenyl)-1-N,2-N,2-trimethylpropane-1,2-diamine
CID 115132578
3-(2-methoxy-N,3,5-trimethylanilino)propanenitrile
CID 115230771
3-hydroxy-N-(4-methoxy-2,3,5-trimethylphenyl)-N-methylpropanamide
CID 115138882
1-[(4-methoxy-N,3,5-trimethylanilino)methyl]cyclopropane-1-carbonitrile
CID 115242171
2-(N,2-dimethyl-5-propan-2-ylanilino)acetonitrile
CID 115130881

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-N,2,3,5-tetramethylanilino)acetonitrile?
The IUPAC name of 2-(4-methoxy-N,2,3,5-tetramethylanilino)acetonitrile (CID 115130861) is 2-(4-methoxy-N,2,3,5-tetramethylanilino)acetonitrile.
What is the SMILES notation for 2-(4-methoxy-N,2,3,5-tetramethylanilino)acetonitrile?
The canonical SMILES for 2-(4-methoxy-N,2,3,5-tetramethylanilino)acetonitrile is COc1c(C)cc(N(C)CC#N)c(C)c1C.
What is the InChIKey of 2-(4-methoxy-N,2,3,5-tetramethylanilino)acetonitrile?
The InChIKey is QZGNUUMHTQAXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-9-8-12(15(4)7-6-14)10(2)11(3)13(9)16-5/h8H,7H2,1-5H3.
What are the key properties of 2-(4-methoxy-N,2,3,5-tetramethylanilino)acetonitrile?
2-(4-methoxy-N,2,3,5-tetramethylanilino)acetonitrile has a molecular weight of 218.30 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-N,2,3,5-tetramethylanilino)acetonitrile is sourced from PubChem (CID 115130861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).