3-(2-methoxy-5-methylphenyl)-3-(methylamino)propanenitrile

C12H16N2O — CID 116955091

IUPAC3-(2-methoxy-5-methylphenyl)-3-(methylamino)propanenitrile
SMILESCNC(CC#N)c1cc(C)ccc1OC
InChIInChI=1S/C12H16N2O/c1-9-4-5-12(15-3)10(8-9)11(14-2)6-7-13/h4-5,8,11,14H,6H2,1-3H3
InChIKeyMZTHEBJZOMTCHE-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.18
Rot. Bonds4

About 3-(2-methoxy-5-methylphenyl)-3-(methylamino)propanenitrile

3-(2-methoxy-5-methylphenyl)-3-(methylamino)propanenitrile (PubChem CID 116955091) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-(2-methoxy-5-methylphenyl)-3-(methylamino)propanenitrile.

Molecular Properties

Compound Name3-(2-methoxy-5-methylphenyl)-3-(methylamino)propanenitrile
PubChem CID116955091
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name3-(2-methoxy-5-methylphenyl)-3-(methylamino)propanenitrile
SMILESCNC(CC#N)c1cc(C)ccc1OC
InChIInChI=1S/C12H16N2O/c1-9-4-5-12(15-3)10(8-9)11(14-2)6-7-13/h4-5,8,11,14H,6H2,1-3H3
InChIKeyMZTHEBJZOMTCHE-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

1-(2-methoxy-5-methylphenyl)-N-methylbutan-1-amine
CID 43626227
3-methoxy-1-(2-methoxy-5-methylphenyl)-N-methylpropan-1-amine
CID 62797159
1-(2-methoxy-5-methylphenyl)-N-methyl-3-methylsulfonylpropan-1-amine
CID 115848296
1-(2-methoxy-5-methylphenyl)-N,3-dimethylbutane-1,4-diamine
CID 116949690
1-(2-methoxy-5-methylphenyl)-N-methyl-2-(2-methylpropylsulfanyl)ethanamine
CID 64610705
4-amino-4-(2-methoxy-5-methylphenyl)butanenitrile
CID 116939962
2-(2-chloro-4-methylphenyl)-1-(2-methoxy-5-methylphenyl)-N-methylethanamine
CID 106867237
2-butan-2-ylsulfanyl-1-(2-methoxy-5-methylphenyl)-N-methylethanamine
CID 64612602
2-(4-iodophenyl)-1-(2-methoxy-5-methylphenyl)-N-methylethanamine
CID 115864110
N',N'-diethyl-1-(2-methoxy-5-methylphenyl)-N-methylpropane-1,3-diamine
CID 79087818
1-(2-methoxy-5-methylphenyl)-N-methyl-3-(3-methylphenyl)propan-1-amine
CID 105144092
3-[1-(2-methoxy-5-methylphenyl)ethylamino]propanenitrile
CID 43183220

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-5-methylphenyl)-3-(methylamino)propanenitrile?
The IUPAC name of 3-(2-methoxy-5-methylphenyl)-3-(methylamino)propanenitrile (CID 116955091) is 3-(2-methoxy-5-methylphenyl)-3-(methylamino)propanenitrile.
What is the SMILES notation for 3-(2-methoxy-5-methylphenyl)-3-(methylamino)propanenitrile?
The canonical SMILES for 3-(2-methoxy-5-methylphenyl)-3-(methylamino)propanenitrile is CNC(CC#N)c1cc(C)ccc1OC.
What is the InChIKey of 3-(2-methoxy-5-methylphenyl)-3-(methylamino)propanenitrile?
The InChIKey is MZTHEBJZOMTCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-9-4-5-12(15-3)10(8-9)11(14-2)6-7-13/h4-5,8,11,14H,6H2,1-3H3.
What are the key properties of 3-(2-methoxy-5-methylphenyl)-3-(methylamino)propanenitrile?
3-(2-methoxy-5-methylphenyl)-3-(methylamino)propanenitrile 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 3-(2-methoxy-5-methylphenyl)-3-(methylamino)propanenitrile is sourced from PubChem (CID 116955091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).