4-(4-ethylphenyl)-4-methoxy-2-phenylbutanenitrile

C19H21NO — CID 140967597

IUPAC4-(4-ethylphenyl)-4-methoxy-2-phenylbutanenitrile
SMILESCCc1ccc(C(CC(C#N)c2ccccc2)OC)cc1
InChIInChI=1S/C19H21NO/c1-3-15-9-11-17(12-10-15)19(21-2)13-18(14-20)16-7-5-4-6-8-16/h4-12,18-19H,3,13H2,1-2H3
InChIKeyKHCBLMZPQMMUNB-UHFFFAOYSA-N
MW279.38 g/mol
LogP4.63
Rot. Bonds6

About 4-(4-ethylphenyl)-4-methoxy-2-phenylbutanenitrile

4-(4-ethylphenyl)-4-methoxy-2-phenylbutanenitrile (PubChem CID 140967597) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is 4-(4-ethylphenyl)-4-methoxy-2-phenylbutanenitrile.

Molecular Properties

Compound Name4-(4-ethylphenyl)-4-methoxy-2-phenylbutanenitrile
PubChem CID140967597
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name4-(4-ethylphenyl)-4-methoxy-2-phenylbutanenitrile
SMILESCCc1ccc(C(CC(C#N)c2ccccc2)OC)cc1
InChIInChI=1S/C19H21NO/c1-3-15-9-11-17(12-10-15)19(21-2)13-18(14-20)16-7-5-4-6-8-16/h4-12,18-19H,3,13H2,1-2H3
InChIKeyKHCBLMZPQMMUNB-UHFFFAOYSA-N
XLogP4.63
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;2-phenylbutanenitrile
CID 91343198
4,4-diethoxy-2-phenylbutanenitrile
CID 13486179
3-(4-ethylphenyl)-2-(4-methylphenyl)propanenitrile
CID 82087236
1-ethylsulfonylethane;2-phenylbutanenitrile
CID 174853089
(2-methoxy-2-phenylethyl) thiocyanate
CID 150744738
(2S)-2-(4-hexylphenyl)-2-phenylacetonitrile
CID 129387434
1-(dimethoxymethyl)-4-ethylbenzene
CID 20549049
3-methoxy-2-methyl-3-phenylpropanenitrile
CID 174515240
2-bromo-2-(4-ethylphenyl)acetonitrile
CID 83086096
[(1R,3S)-1,3,5,5-tetramethoxypentyl]benzene
CID 124630788
N-(2-methoxy-2-phenylethyl)-N-propylpropan-1-amine
CID 3057528
(2R)-2-methoxy-2-phenylethanol
CID 6950345

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)-4-methoxy-2-phenylbutanenitrile?
The IUPAC name of 4-(4-ethylphenyl)-4-methoxy-2-phenylbutanenitrile (CID 140967597) is 4-(4-ethylphenyl)-4-methoxy-2-phenylbutanenitrile.
What is the SMILES notation for 4-(4-ethylphenyl)-4-methoxy-2-phenylbutanenitrile?
The canonical SMILES for 4-(4-ethylphenyl)-4-methoxy-2-phenylbutanenitrile is CCc1ccc(C(CC(C#N)c2ccccc2)OC)cc1.
What is the InChIKey of 4-(4-ethylphenyl)-4-methoxy-2-phenylbutanenitrile?
The InChIKey is KHCBLMZPQMMUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO/c1-3-15-9-11-17(12-10-15)19(21-2)13-18(14-20)16-7-5-4-6-8-16/h4-12,18-19H,3,13H2,1-2H3.
What are the key properties of 4-(4-ethylphenyl)-4-methoxy-2-phenylbutanenitrile?
4-(4-ethylphenyl)-4-methoxy-2-phenylbutanenitrile has a molecular weight of 279.38 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)-4-methoxy-2-phenylbutanenitrile is sourced from PubChem (CID 140967597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).