2-[2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile

C13H18N2O — CID 112608340

IUPAC2-[2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile
SMILESCCC(C#N)Oc1c(C)cccc1CNC
InChIInChI=1S/C13H18N2O/c1-4-12(8-14)16-13-10(2)6-5-7-11(13)9-15-3/h5-7,12,15H,4,9H2,1-3H3
InChIKeyYYGRVYDZIBTYMC-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.40
Rot. Bonds5

About 2-[2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile

2-[2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile (PubChem CID 112608340) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-[2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile.

Molecular Properties

Compound Name2-[2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile
PubChem CID112608340
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-[2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile
SMILESCCC(C#N)Oc1c(C)cccc1CNC
InChIInChI=1S/C13H18N2O/c1-4-12(8-14)16-13-10(2)6-5-7-11(13)9-15-3/h5-7,12,15H,4,9H2,1-3H3
InChIKeyYYGRVYDZIBTYMC-UHFFFAOYSA-N
XLogP2.40
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(difluoromethoxy)-3-methylphenyl]-N-methylmethanamine
CID 112608407
2-[2-methyl-6-(methylaminomethyl)phenoxy]acetonitrile
CID 112608438
2-[2-[(tert-butylamino)methyl]-6-chlorophenoxy]butanenitrile
CID 112610459
N,N-diethyl-2-[2-methyl-6-(methylaminomethyl)phenoxy]propanamide
CID 115952158
N-methyl-1-(3-methyl-2-pentoxyphenyl)methanamine
CID 112608352
1-[2-methyl-6-(methylaminomethyl)phenoxy]propan-2-ol
CID 112608228
2-[2-methyl-6-(methylaminomethyl)phenoxy]-N-prop-2-ynylpropanamide
CID 112608452
1-(2-decoxy-3-methylphenyl)-N-methylmethanamine
CID 115952261
1-[2-(2,6-dimethylphenoxy)phenyl]-N-methylmethanamine
CID 43282630
N-[(2-butan-2-yloxy-3-methylphenyl)methyl]-2-methylpropan-2-amine
CID 112610168
2-fluoro-3-[[2-methyl-6-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 107114294
N-methyl-1-naphthalen-1-ylmethanamine
CID 69403999

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile?
The IUPAC name of 2-[2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile (CID 112608340) is 2-[2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile.
What is the SMILES notation for 2-[2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile?
The canonical SMILES for 2-[2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile is CCC(C#N)Oc1c(C)cccc1CNC.
What is the InChIKey of 2-[2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile?
The InChIKey is YYGRVYDZIBTYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-4-12(8-14)16-13-10(2)6-5-7-11(13)9-15-3/h5-7,12,15H,4,9H2,1-3H3.
What are the key properties of 2-[2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile?
2-[2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile has a molecular weight of 218.30 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile is sourced from PubChem (CID 112608340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).