2-[5-[1-(2-cyclobutylethylamino)ethyl]-2-methoxyphenyl]acetonitrile

C17H24N2O — CID 166200213

IUPAC2-[5-[1-(2-cyclobutylethylamino)ethyl]-2-methoxyphenyl]acetonitrile
SMILESCOc1ccc(C(C)NCCC2CCC2)cc1CC#N
InChIInChI=1S/C17H24N2O/c1-13(19-11-9-14-4-3-5-14)15-6-7-17(20-2)16(12-15)8-10-18/h6-7,12-14,19H,3-5,8-9,11H2,1-2H3
InChIKeyLOQYWOCJJIDGPP-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.60
Rot. Bonds7

About 2-[5-[1-(2-cyclobutylethylamino)ethyl]-2-methoxyphenyl]acetonitrile

2-[5-[1-(2-cyclobutylethylamino)ethyl]-2-methoxyphenyl]acetonitrile (PubChem CID 166200213) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-[5-[1-(2-cyclobutylethylamino)ethyl]-2-methoxyphenyl]acetonitrile.

Molecular Properties

Compound Name2-[5-[1-(2-cyclobutylethylamino)ethyl]-2-methoxyphenyl]acetonitrile
PubChem CID166200213
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name2-[5-[1-(2-cyclobutylethylamino)ethyl]-2-methoxyphenyl]acetonitrile
SMILESCOc1ccc(C(C)NCCC2CCC2)cc1CC#N
InChIInChI=1S/C17H24N2O/c1-13(19-11-9-14-4-3-5-14)15-6-7-17(20-2)16(12-15)8-10-18/h6-7,12-14,19H,3-5,8-9,11H2,1-2H3
InChIKeyLOQYWOCJJIDGPP-UHFFFAOYSA-N
XLogP3.60
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(2-cyclohexylethylamino)ethyl]-2-methoxyphenol
CID 60919457
1-[3-(2-cyclobutylethoxymethyl)-4-methoxyphenyl]-N-ethylethanamine
CID 106201082
1-[4-methoxy-3-(methoxymethyl)phenyl]-N-[2-(oxolan-3-yl)ethyl]ethanamine
CID 104537926
N-(2-cyclobutylethyl)-1-(2-methoxy-5-methylphenyl)ethanamine
CID 113348858
3-[1-(2-cyclopentylethylamino)ethyl]benzonitrile
CID 54931681
1-(4-fluoro-3-methoxyphenyl)-N-[2-(4-methylcyclohexyl)ethyl]ethanamine
CID 83059488
N-(2-cyclobutylethyl)-1-(4-fluorophenyl)ethanamine
CID 115688583
N-(2-cyclobutylethyl)-1-phenylethanamine
CID 115688569
(1R)-1-(4-bromophenyl)-N-(2-cyclohexylethyl)ethanamine
CID 81354090
(1R)-1-(3-bromophenyl)-N-(2-cyclopentylethyl)ethanamine
CID 98487940
N-(2-cyclopentylethyl)-1-(2,3-dihydro-1H-inden-5-yl)ethanamine
CID 63450607
N-(2-cyclohexylethyl)-1-(2-methoxyphenyl)ethanamine
CID 54931731

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(2-cyclobutylethylamino)ethyl]-2-methoxyphenyl]acetonitrile?
The IUPAC name of 2-[5-[1-(2-cyclobutylethylamino)ethyl]-2-methoxyphenyl]acetonitrile (CID 166200213) is 2-[5-[1-(2-cyclobutylethylamino)ethyl]-2-methoxyphenyl]acetonitrile.
What is the SMILES notation for 2-[5-[1-(2-cyclobutylethylamino)ethyl]-2-methoxyphenyl]acetonitrile?
The canonical SMILES for 2-[5-[1-(2-cyclobutylethylamino)ethyl]-2-methoxyphenyl]acetonitrile is COc1ccc(C(C)NCCC2CCC2)cc1CC#N.
What is the InChIKey of 2-[5-[1-(2-cyclobutylethylamino)ethyl]-2-methoxyphenyl]acetonitrile?
The InChIKey is LOQYWOCJJIDGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-13(19-11-9-14-4-3-5-14)15-6-7-17(20-2)16(12-15)8-10-18/h6-7,12-14,19H,3-5,8-9,11H2,1-2H3.
What are the key properties of 2-[5-[1-(2-cyclobutylethylamino)ethyl]-2-methoxyphenyl]acetonitrile?
2-[5-[1-(2-cyclobutylethylamino)ethyl]-2-methoxyphenyl]acetonitrile has a molecular weight of 272.39 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-(2-cyclobutylethylamino)ethyl]-2-methoxyphenyl]acetonitrile is sourced from PubChem (CID 166200213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).