2-(4-ethoxy-3-methylphenyl)-2-(methylamino)acetonitrile

C12H16N2O — CID 116955008

IUPAC2-(4-ethoxy-3-methylphenyl)-2-(methylamino)acetonitrile
SMILESCCOc1ccc(C(C#N)NC)cc1C
InChIInChI=1S/C12H16N2O/c1-4-15-12-6-5-10(7-9(12)2)11(8-13)14-3/h5-7,11,14H,4H2,1-3H3
InChIKeyKQXGXPAWDMKGRN-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.18
Rot. Bonds4

About 2-(4-ethoxy-3-methylphenyl)-2-(methylamino)acetonitrile

2-(4-ethoxy-3-methylphenyl)-2-(methylamino)acetonitrile (PubChem CID 116955008) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-(4-ethoxy-3-methylphenyl)-2-(methylamino)acetonitrile.

Molecular Properties

Compound Name2-(4-ethoxy-3-methylphenyl)-2-(methylamino)acetonitrile
PubChem CID116955008
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name2-(4-ethoxy-3-methylphenyl)-2-(methylamino)acetonitrile
SMILESCCOc1ccc(C(C#N)NC)cc1C
InChIInChI=1S/C12H16N2O/c1-4-15-12-6-5-10(7-9(12)2)11(8-13)14-3/h5-7,11,14H,4H2,1-3H3
InChIKeyKQXGXPAWDMKGRN-UHFFFAOYSA-N
XLogP2.18
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-4-ethoxyphenyl)-2-(methylamino)acetonitrile
CID 116955010
2-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]-3-methylbutanenitrile
CID 116960687
1-(4-ethoxy-3-methylphenyl)-N,N'-dimethylmethanediamine
CID 116954340
1-(4-ethoxy-3-methylphenyl)-N-methylethanamine
CID 82491203
1-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile
CID 116958024
1-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]cyclobutane-1-carbonitrile
CID 116958669
1-(4-ethoxy-3-methylphenyl)-N,N',N'-trimethylmethanediamine
CID 116909246
1-(4-ethoxy-3-methylphenyl)-1-N-methylpropane-1,2-diamine
CID 116948083
1-(4-ethoxy-3-methylphenyl)-2-methoxy-N-methylethanamine
CID 112517931
2-(2-ethoxyphenyl)-2-(methylamino)acetonitrile
CID 43114978
1-(4-ethoxy-3-methylphenyl)ethanamine
CID 15594750
1-(azetidin-3-yl)-1-(4-ethoxy-3-methylphenyl)-N-methylmethanamine
CID 116950761

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-3-methylphenyl)-2-(methylamino)acetonitrile?
The IUPAC name of 2-(4-ethoxy-3-methylphenyl)-2-(methylamino)acetonitrile (CID 116955008) is 2-(4-ethoxy-3-methylphenyl)-2-(methylamino)acetonitrile.
What is the SMILES notation for 2-(4-ethoxy-3-methylphenyl)-2-(methylamino)acetonitrile?
The canonical SMILES for 2-(4-ethoxy-3-methylphenyl)-2-(methylamino)acetonitrile is CCOc1ccc(C(C#N)NC)cc1C.
What is the InChIKey of 2-(4-ethoxy-3-methylphenyl)-2-(methylamino)acetonitrile?
The InChIKey is KQXGXPAWDMKGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-4-15-12-6-5-10(7-9(12)2)11(8-13)14-3/h5-7,11,14H,4H2,1-3H3.
What are the key properties of 2-(4-ethoxy-3-methylphenyl)-2-(methylamino)acetonitrile?
2-(4-ethoxy-3-methylphenyl)-2-(methylamino)acetonitrile has a molecular weight of 204.27 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-3-methylphenyl)-2-(methylamino)acetonitrile is sourced from PubChem (CID 116955008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).