5-[2-methoxy-4-(methylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile

C16H24N2O2 — CID 65256732

IUPAC5-[2-methoxy-4-(methylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile
SMILESCNCc1ccc(OCCCC(C)(C)C#N)c(OC)c1
InChIInChI=1S/C16H24N2O2/c1-16(2,12-17)8-5-9-20-14-7-6-13(11-18-3)10-15(14)19-4/h6-7,10,18H,5,8-9,11H2,1-4H3
InChIKeyDHTRNZBXAVMFJW-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.12
Rot. Bonds8

About 5-[2-methoxy-4-(methylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile

5-[2-methoxy-4-(methylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile (PubChem CID 65256732) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 5-[2-methoxy-4-(methylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[2-methoxy-4-(methylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile
PubChem CID65256732
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name5-[2-methoxy-4-(methylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile
SMILESCNCc1ccc(OCCCC(C)(C)C#N)c(OC)c1
InChIInChI=1S/C16H24N2O2/c1-16(2,12-17)8-5-9-20-14-7-6-13(11-18-3)10-15(14)19-4/h6-7,10,18H,5,8-9,11H2,1-4H3
InChIKeyDHTRNZBXAVMFJW-UHFFFAOYSA-N
XLogP3.12
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(4-ethyl-2-methoxyphenoxy)-2,2-dimethylpentanenitrile
CID 103866440
6-[5-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylhexanenitrile
CID 106712921
4-[4-(2-aminopropyl)-2-methoxyphenoxy]-2,2-dimethylbutanenitrile
CID 65252752
1-[4-(2-tert-butylsulfonylethoxy)-3-methoxyphenyl]-N-methylmethanamine
CID 106722034
6-(2-methoxyphenoxy)-2,2-dimethylhexanenitrile
CID 106710361
6-(4-acetyl-2-methoxyphenoxy)-2,2-dimethylhexanenitrile
CID 106710593
6-[5-methoxy-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106708799
1-[4-(2-ethylsulfonylethoxy)-3-methoxyphenyl]-N-methylmethanamine
CID 43807425
5-[4-(chloromethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpentanenitrile
CID 65255725
1-(4-methoxy-3-propoxyphenyl)-N-methylmethanamine
CID 15079025
2-[(3,4-dimethoxyphenyl)methylamino]-2-methylpropanenitrile
CID 28702633
4-[4-methoxy-2-(methylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65249827

Frequently Asked Questions

What is the IUPAC name of 5-[2-methoxy-4-(methylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile?
The IUPAC name of 5-[2-methoxy-4-(methylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile (CID 65256732) is 5-[2-methoxy-4-(methylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-[2-methoxy-4-(methylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-[2-methoxy-4-(methylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile is CNCc1ccc(OCCCC(C)(C)C#N)c(OC)c1.
What is the InChIKey of 5-[2-methoxy-4-(methylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile?
The InChIKey is DHTRNZBXAVMFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-16(2,12-17)8-5-9-20-14-7-6-13(11-18-3)10-15(14)19-4/h6-7,10,18H,5,8-9,11H2,1-4H3.
What are the key properties of 5-[2-methoxy-4-(methylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile?
5-[2-methoxy-4-(methylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile has a molecular weight of 276.38 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methoxy-4-(methylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile is sourced from PubChem (CID 65256732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).