3-(2-methoxy-5-methylanilino)-3-phenylpropanenitrile

C17H18N2O — CID 62780374

IUPAC3-(2-methoxy-5-methylanilino)-3-phenylpropanenitrile
SMILESCOc1ccc(C)cc1NC(CC#N)c1ccccc1
InChIInChI=1S/C17H18N2O/c1-13-8-9-17(20-2)16(12-13)19-15(10-11-18)14-6-4-3-5-7-14/h3-9,12,15,19H,10H2,1-2H3
InChIKeyJHLOQMKCYQVUPO-UHFFFAOYSA-N
MW266.34 g/mol
LogP4.07
Rot. Bonds5

About 3-(2-methoxy-5-methylanilino)-3-phenylpropanenitrile

3-(2-methoxy-5-methylanilino)-3-phenylpropanenitrile (PubChem CID 62780374) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-(2-methoxy-5-methylanilino)-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-(2-methoxy-5-methylanilino)-3-phenylpropanenitrile
PubChem CID62780374
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name3-(2-methoxy-5-methylanilino)-3-phenylpropanenitrile
SMILESCOc1ccc(C)cc1NC(CC#N)c1ccccc1
InChIInChI=1S/C17H18N2O/c1-13-8-9-17(20-2)16(12-13)19-15(10-11-18)14-6-4-3-5-7-14/h3-9,12,15,19H,10H2,1-2H3
InChIKeyJHLOQMKCYQVUPO-UHFFFAOYSA-N
XLogP4.07
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methoxyanilino)-3-phenylpropanenitrile
CID 62778351
3-(3-fluoro-4-methoxyanilino)-3-phenylpropanenitrile
CID 62780205
3-(4-bromo-3-methoxyanilino)-3-phenylpropanenitrile
CID 82867525
3-(2-ethoxyanilino)-3-phenylpropanenitrile
CID 62778692
3-(2-methylsulfanylanilino)-3-phenylpropanenitrile
CID 107644742
3-(2-methoxy-5-methylphenyl)-3-(methylamino)propanenitrile
CID 116955091
3-(3,4-dimethylanilino)-3-phenylpropanenitrile
CID 55117815
3-(3-methoxyanilino)-3-phenylpropanenitrile
CID 62779366
2,5-dimethoxy-N-(1-phenylbutyl)aniline
CID 43099657
3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-3-phenylpropanenitrile
CID 81390162
3-(4-fluoro-2-iodoanilino)-3-phenylpropanenitrile
CID 79769594
4-methyl-2-(1-phenylpropylamino)benzonitrile
CID 62305230

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-5-methylanilino)-3-phenylpropanenitrile?
The IUPAC name of 3-(2-methoxy-5-methylanilino)-3-phenylpropanenitrile (CID 62780374) is 3-(2-methoxy-5-methylanilino)-3-phenylpropanenitrile.
What is the SMILES notation for 3-(2-methoxy-5-methylanilino)-3-phenylpropanenitrile?
The canonical SMILES for 3-(2-methoxy-5-methylanilino)-3-phenylpropanenitrile is COc1ccc(C)cc1NC(CC#N)c1ccccc1.
What is the InChIKey of 3-(2-methoxy-5-methylanilino)-3-phenylpropanenitrile?
The InChIKey is JHLOQMKCYQVUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-13-8-9-17(20-2)16(12-13)19-15(10-11-18)14-6-4-3-5-7-14/h3-9,12,15,19H,10H2,1-2H3.
What are the key properties of 3-(2-methoxy-5-methylanilino)-3-phenylpropanenitrile?
3-(2-methoxy-5-methylanilino)-3-phenylpropanenitrile has a molecular weight of 266.34 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-5-methylanilino)-3-phenylpropanenitrile is sourced from PubChem (CID 62780374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).