3-[4-(N-methyl-4-phenylmethoxyanilino)phenyl]butanenitrile

C24H24N2O — CID 118954426

IUPAC3-[4-(N-methyl-4-phenylmethoxyanilino)phenyl]butanenitrile
SMILESCC(CC#N)c1ccc(N(C)c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C24H24N2O/c1-19(16-17-25)21-8-10-22(11-9-21)26(2)23-12-14-24(15-13-23)27-18-20-6-4-3-5-7-20/h3-15,19H,16,18H2,1-2H3
InChIKeyDCWDSXSLKUOEIH-UHFFFAOYSA-N
MW356.47 g/mol
LogP6.05
Rot. Bonds7

About 3-[4-(N-methyl-4-phenylmethoxyanilino)phenyl]butanenitrile

3-[4-(N-methyl-4-phenylmethoxyanilino)phenyl]butanenitrile (PubChem CID 118954426) has the molecular formula C24H24N2O and a molecular weight of 356.47 g/mol. Its IUPAC name is 3-[4-(N-methyl-4-phenylmethoxyanilino)phenyl]butanenitrile.

Molecular Properties

Compound Name3-[4-(N-methyl-4-phenylmethoxyanilino)phenyl]butanenitrile
PubChem CID118954426
Molecular FormulaC24H24N2O
Molecular Weight356.47 g/mol
Exact Mass356.19
IUPAC Name3-[4-(N-methyl-4-phenylmethoxyanilino)phenyl]butanenitrile
SMILESCC(CC#N)c1ccc(N(C)c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C24H24N2O/c1-19(16-17-25)21-8-10-22(11-9-21)26(2)23-12-14-24(15-13-23)27-18-20-6-4-3-5-7-20/h3-15,19H,16,18H2,1-2H3
InChIKeyDCWDSXSLKUOEIH-UHFFFAOYSA-N
XLogP6.05
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.47
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(N-methyl-4-phenylmethoxyanilino)phenyl]propan-1-ol
CID 118954631
4-(4-phenylmethoxyphenyl)pentanenitrile
CID 83932950
(3R)-4-hydroxy-3-(4-phenylmethoxyphenyl)butanenitrile
CID 142968538
3-(4-phenylmethoxyphenyl)-4-propoxybutanenitrile
CID 142968702
1-(4,4-dimethylpentan-2-yl)-4-phenylmethoxybenzene
CID 23566423
2-cyano-N-methyl-N-(4-phenylmethoxyphenyl)acetamide
CID 99824506
1-(4-phenylmethoxyphenyl)ethanethiol
CID 43124131
4-[1-(4-phenylmethoxyphenyl)ethoxy]benzonitrile
CID 19918506
1-(1-cyanopropan-2-yl)-1-methyl-3-(4-phenylmethoxyphenyl)urea
CID 71857269
2-hydroxy-2-(4-phenylmethoxyphenyl)acetonitrile
CID 15557528
1-butan-2-yl-4-(phenoxymethyl)benzene
CID 59819141
3-(4-phenylmethoxyphenyl)butanethioamide
CID 83932935

Frequently Asked Questions

What is the IUPAC name of 3-[4-(N-methyl-4-phenylmethoxyanilino)phenyl]butanenitrile?
The IUPAC name of 3-[4-(N-methyl-4-phenylmethoxyanilino)phenyl]butanenitrile (CID 118954426) is 3-[4-(N-methyl-4-phenylmethoxyanilino)phenyl]butanenitrile.
What is the SMILES notation for 3-[4-(N-methyl-4-phenylmethoxyanilino)phenyl]butanenitrile?
The canonical SMILES for 3-[4-(N-methyl-4-phenylmethoxyanilino)phenyl]butanenitrile is CC(CC#N)c1ccc(N(C)c2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of 3-[4-(N-methyl-4-phenylmethoxyanilino)phenyl]butanenitrile?
The InChIKey is DCWDSXSLKUOEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O/c1-19(16-17-25)21-8-10-22(11-9-21)26(2)23-12-14-24(15-13-23)27-18-20-6-4-3-5-7-20/h3-15,19H,16,18H2,1-2H3.
What are the key properties of 3-[4-(N-methyl-4-phenylmethoxyanilino)phenyl]butanenitrile?
3-[4-(N-methyl-4-phenylmethoxyanilino)phenyl]butanenitrile has a molecular weight of 356.47 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(N-methyl-4-phenylmethoxyanilino)phenyl]butanenitrile is sourced from PubChem (CID 118954426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).