3-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]propanenitrile

C14H20N2O — CID 115230987

IUPAC3-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]propanenitrile
SMILESCOc1ccc(CN(C)CCC#N)c(C)c1C
InChIInChI=1S/C14H20N2O/c1-11-12(2)14(17-4)7-6-13(11)10-16(3)9-5-8-15/h6-7H,5,9-10H2,1-4H3
InChIKeyHXGXWEXDYZJKCI-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.66
Rot. Bonds5

About 3-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]propanenitrile

3-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]propanenitrile (PubChem CID 115230987) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]propanenitrile
PubChem CID115230987
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name3-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]propanenitrile
SMILESCOc1ccc(CN(C)CCC#N)c(C)c1C
InChIInChI=1S/C14H20N2O/c1-11-12(2)14(17-4)7-6-13(11)10-16(3)9-5-8-15/h6-7H,5,9-10H2,1-4H3
InChIKeyHXGXWEXDYZJKCI-UHFFFAOYSA-N
XLogP2.66
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanenitrile
CID 115230942
(4-methoxy-2,3-dimethylphenyl)methyl-methylcyanamide
CID 117043360
4-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]butan-2-one
CID 115235817
N-[(4-methoxy-2,3-dimethylphenyl)methyl]-N,3-dimethylbutan-1-amine
CID 71002758
3-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]propanenitrile
CID 115230970
3-[methyl-[(2,4,6-trimethoxyphenyl)methyl]amino]propanenitrile
CID 115231000
4-[(2-methoxy-4,5-dimethylphenyl)methyl-methylamino]butanenitrile
CID 115231797
2-(4-methoxy-2,3-dimethylphenyl)ethyl-methylcyanamide
CID 117043513
3-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]propanenitrile
CID 115230986
N-[(4-methoxy-2,3-dimethylphenyl)methyl]-N-methylacetamide
CID 115191161
3-N-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-N-methylpropane-1,2,3-triamine
CID 115119860
3-[2-(2-methoxy-4,5-dimethylphenyl)ethyl-methylamino]propanenitrile
CID 115231209

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]propanenitrile?
The IUPAC name of 3-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]propanenitrile (CID 115230987) is 3-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]propanenitrile.
What is the SMILES notation for 3-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]propanenitrile?
The canonical SMILES for 3-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]propanenitrile is COc1ccc(CN(C)CCC#N)c(C)c1C.
What is the InChIKey of 3-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]propanenitrile?
The InChIKey is HXGXWEXDYZJKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-11-12(2)14(17-4)7-6-13(11)10-16(3)9-5-8-15/h6-7H,5,9-10H2,1-4H3.
What are the key properties of 3-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]propanenitrile?
3-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]propanenitrile has a molecular weight of 232.33 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]propanenitrile is sourced from PubChem (CID 115230987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).