2-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]-3-methylbutanenitrile

C15H22N2O — CID 116960658

IUPAC2-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]-3-methylbutanenitrile
SMILESCNC(c1cc(C)ccc1OC)C(C#N)C(C)C
InChIInChI=1S/C15H22N2O/c1-10(2)13(9-16)15(17-4)12-8-11(3)6-7-14(12)18-5/h6-8,10,13,15,17H,1-5H3
InChIKeyOUNGTILXAWQBIA-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.06
Rot. Bonds5

About 2-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]-3-methylbutanenitrile

2-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]-3-methylbutanenitrile (PubChem CID 116960658) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]-3-methylbutanenitrile
PubChem CID116960658
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name2-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]-3-methylbutanenitrile
SMILESCNC(c1cc(C)ccc1OC)C(C#N)C(C)C
InChIInChI=1S/C15H22N2O/c1-10(2)13(9-16)15(17-4)12-8-11(3)6-7-14(12)18-5/h6-8,10,13,15,17H,1-5H3
InChIKeyOUNGTILXAWQBIA-UHFFFAOYSA-N
XLogP3.06
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]-3-methylbutanenitrile
CID 116960662
2-cyclopropyl-1-(2-methoxy-5-methylphenyl)-N-methylpropan-1-amine
CID 83155274
2-ethoxy-1-(2-methoxy-5-methylphenyl)-N,3,3-trimethylbutan-1-amine
CID 116725452
3-(2-methoxy-5-methylphenyl)-3-(methylamino)propanenitrile
CID 116955091
[1-(2-methoxy-5-methylphenyl)-2,3-dimethylbutyl]hydrazine
CID 105303561
2-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]butanoic acid
CID 116959674
2-methoxy-1-(2-methoxy-5-methylphenyl)-N-methylpentan-1-amine
CID 116718746
2-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]-3-methylbutanenitrile
CID 116960687
1-(2,5-dimethoxyphenyl)-N,2-dimethylpropan-1-amine
CID 43481972
1-(2-methoxy-5-methylphenyl)-N,2-dimethylprop-2-en-1-amine
CID 105005245
1-(2-methoxy-5-methylphenyl)-2-methyl-1-(methylamino)propan-2-ol
CID 116957172
1-hydrazinyl-1-(2-methoxy-5-methylphenyl)-N-methylmethanamine
CID 116961705

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]-3-methylbutanenitrile?
The IUPAC name of 2-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]-3-methylbutanenitrile (CID 116960658) is 2-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]-3-methylbutanenitrile?
The canonical SMILES for 2-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]-3-methylbutanenitrile is CNC(c1cc(C)ccc1OC)C(C#N)C(C)C.
What is the InChIKey of 2-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]-3-methylbutanenitrile?
The InChIKey is OUNGTILXAWQBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-10(2)13(9-16)15(17-4)12-8-11(3)6-7-14(12)18-5/h6-8,10,13,15,17H,1-5H3.
What are the key properties of 2-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]-3-methylbutanenitrile?
2-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]-3-methylbutanenitrile has a molecular weight of 246.35 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]-3-methylbutanenitrile is sourced from PubChem (CID 116960658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).