3-[N-[2-(3-methoxyphenyl)ethyl]anilino]propanenitrile

C18H20N2O — CID 20552649

IUPAC3-[N-[2-(3-methoxyphenyl)ethyl]anilino]propanenitrile
SMILESCOc1cccc(CCN(CCC#N)c2ccccc2)c1
InChIInChI=1S/C18H20N2O/c1-21-18-10-5-7-16(15-18)11-14-20(13-6-12-19)17-8-3-2-4-9-17/h2-5,7-10,15H,6,11,13-14H2,1H3
InChIKeyIOIDIMIIKMOHCS-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.66
Rot. Bonds7

About 3-[N-[2-(3-methoxyphenyl)ethyl]anilino]propanenitrile

3-[N-[2-(3-methoxyphenyl)ethyl]anilino]propanenitrile (PubChem CID 20552649) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-[N-[2-(3-methoxyphenyl)ethyl]anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-[2-(3-methoxyphenyl)ethyl]anilino]propanenitrile
PubChem CID20552649
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name3-[N-[2-(3-methoxyphenyl)ethyl]anilino]propanenitrile
SMILESCOc1cccc(CCN(CCC#N)c2ccccc2)c1
InChIInChI=1S/C18H20N2O/c1-21-18-10-5-7-16(15-18)11-14-20(13-6-12-19)17-8-3-2-4-9-17/h2-5,7-10,15H,6,11,13-14H2,1H3
InChIKeyIOIDIMIIKMOHCS-UHFFFAOYSA-N
XLogP3.66
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[N-(2-cyanoethyl)-3-methoxyanilino]propanenitrile
CID 4243106
3-[3-methyl-N-(2-phenylethyl)anilino]propanenitrile
CID 22761568
3-(N-ethyl-3-methoxyanilino)propanenitrile
CID 53425340
N,N-bis(2-cyanoethyl)-2-(3-methoxyphenyl)acetamide
CID 51185583
1-[[[2-cyanoethyl(methyl)sulfamoyl]amino]methyl]-3-methoxybenzene
CID 47164741
4-[(3-methoxyphenyl)methyl-methylamino]butanenitrile
CID 60690539
N'-[(3-methoxyphenyl)methyl]-N'-phenylpropane-1,3-diamine
CID 28770483
N,N-diethyl-2-(3-methoxyphenyl)ethanamine
CID 69380986
3-[[N-(2-cyanoethyl)anilino]methyl]benzonitrile
CID 24710281
3-[N-[(3-amino-4-methoxyphenyl)methyl]anilino]propanenitrile
CID 29042087
N-[(3-methoxyphenyl)methyl]-N-methylaniline
CID 66916764
N-[2-(3-methoxyphenyl)ethyl]-N-methylacetamide
CID 115191366

Frequently Asked Questions

What is the IUPAC name of 3-[N-[2-(3-methoxyphenyl)ethyl]anilino]propanenitrile?
The IUPAC name of 3-[N-[2-(3-methoxyphenyl)ethyl]anilino]propanenitrile (CID 20552649) is 3-[N-[2-(3-methoxyphenyl)ethyl]anilino]propanenitrile.
What is the SMILES notation for 3-[N-[2-(3-methoxyphenyl)ethyl]anilino]propanenitrile?
The canonical SMILES for 3-[N-[2-(3-methoxyphenyl)ethyl]anilino]propanenitrile is COc1cccc(CCN(CCC#N)c2ccccc2)c1.
What is the InChIKey of 3-[N-[2-(3-methoxyphenyl)ethyl]anilino]propanenitrile?
The InChIKey is IOIDIMIIKMOHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-21-18-10-5-7-16(15-18)11-14-20(13-6-12-19)17-8-3-2-4-9-17/h2-5,7-10,15H,6,11,13-14H2,1H3.
What are the key properties of 3-[N-[2-(3-methoxyphenyl)ethyl]anilino]propanenitrile?
3-[N-[2-(3-methoxyphenyl)ethyl]anilino]propanenitrile has a molecular weight of 280.37 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[2-(3-methoxyphenyl)ethyl]anilino]propanenitrile is sourced from PubChem (CID 20552649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).