2-[2-(3-ethyl-4-methoxyphenyl)ethyl-methylamino]acetonitrile

C14H20N2O — CID 115131363

IUPAC2-[2-(3-ethyl-4-methoxyphenyl)ethyl-methylamino]acetonitrile
SMILESCCc1cc(CCN(C)CC#N)ccc1OC
InChIInChI=1S/C14H20N2O/c1-4-13-11-12(5-6-14(13)17-3)7-9-16(2)10-8-15/h5-6,11H,4,7,9-10H2,1-3H3
InChIKeyGCHSIQSWLDNCPK-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.26
Rot. Bonds6

About 2-[2-(3-ethyl-4-methoxyphenyl)ethyl-methylamino]acetonitrile

2-[2-(3-ethyl-4-methoxyphenyl)ethyl-methylamino]acetonitrile (PubChem CID 115131363) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 2-[2-(3-ethyl-4-methoxyphenyl)ethyl-methylamino]acetonitrile.

Molecular Properties

Compound Name2-[2-(3-ethyl-4-methoxyphenyl)ethyl-methylamino]acetonitrile
PubChem CID115131363
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name2-[2-(3-ethyl-4-methoxyphenyl)ethyl-methylamino]acetonitrile
SMILESCCc1cc(CCN(C)CC#N)ccc1OC
InChIInChI=1S/C14H20N2O/c1-4-13-11-12(5-6-14(13)17-3)7-9-16(2)10-8-15/h5-6,11H,4,7,9-10H2,1-3H3
InChIKeyGCHSIQSWLDNCPK-UHFFFAOYSA-N
XLogP2.26
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-[2-(5-ethyl-2-methoxyphenyl)ethyl-methylamino]acetonitrile
CID 115131364
4-(3-ethyl-4-methoxyphenyl)butanenitrile
CID 96657172
3-[2-(3-ethyl-4-methoxyphenyl)ethyl-methylamino]propane-1,2-diol
CID 115122415
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanenitrile
CID 10083361
2-[(3-ethyl-4-methoxyphenyl)methylamino]acetonitrile
CID 115130978
N'-[(3-ethyl-4-methoxyphenyl)methyl]-N'-methylethane-1,2-diamine
CID 95445406
2-[2-(3-ethyl-4-methoxyphenyl)ethyl-methylamino]propanoic acid
CID 117042024
2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]acetonitrile
CID 115131336
N'-[(3-ethyl-4-methoxyphenyl)methyl]-N,N'-dimethylpropane-1,3-diamine
CID 115197907
2-(3,4-dimethoxyphenyl)-N-ethyl-N-methylethanamine
CID 18789952
2-[2-[2-(3,4-dimethylphenyl)ethyl-methylamino]ethyl]-2-(3-ethyl-4-methoxyphenyl)-3-methylbutanenitrile
CID 166803097
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]acetonitrile
CID 115131065

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-ethyl-4-methoxyphenyl)ethyl-methylamino]acetonitrile?
The IUPAC name of 2-[2-(3-ethyl-4-methoxyphenyl)ethyl-methylamino]acetonitrile (CID 115131363) is 2-[2-(3-ethyl-4-methoxyphenyl)ethyl-methylamino]acetonitrile.
What is the SMILES notation for 2-[2-(3-ethyl-4-methoxyphenyl)ethyl-methylamino]acetonitrile?
The canonical SMILES for 2-[2-(3-ethyl-4-methoxyphenyl)ethyl-methylamino]acetonitrile is CCc1cc(CCN(C)CC#N)ccc1OC.
What is the InChIKey of 2-[2-(3-ethyl-4-methoxyphenyl)ethyl-methylamino]acetonitrile?
The InChIKey is GCHSIQSWLDNCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-4-13-11-12(5-6-14(13)17-3)7-9-16(2)10-8-15/h5-6,11H,4,7,9-10H2,1-3H3.
What are the key properties of 2-[2-(3-ethyl-4-methoxyphenyl)ethyl-methylamino]acetonitrile?
2-[2-(3-ethyl-4-methoxyphenyl)ethyl-methylamino]acetonitrile has a molecular weight of 232.33 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-ethyl-4-methoxyphenyl)ethyl-methylamino]acetonitrile is sourced from PubChem (CID 115131363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).