6-[5-methoxy-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile

C17H26N2O2 — CID 106708799

IUPAC6-[5-methoxy-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile
SMILESCNCc1ccc(OC)cc1OCCCCC(C)(C)C#N
InChIInChI=1S/C17H26N2O2/c1-17(2,13-18)9-5-6-10-21-16-11-15(20-4)8-7-14(16)12-19-3/h7-8,11,19H,5-6,9-10,12H2,1-4H3
InChIKeyCMLLSWNTYXZFBR-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.51
Rot. Bonds9

About 6-[5-methoxy-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile

6-[5-methoxy-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile (PubChem CID 106708799) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 6-[5-methoxy-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[5-methoxy-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile
PubChem CID106708799
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name6-[5-methoxy-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile
SMILESCNCc1ccc(OC)cc1OCCCCC(C)(C)C#N
InChIInChI=1S/C17H26N2O2/c1-17(2,13-18)9-5-6-10-21-16-11-15(20-4)8-7-14(16)12-19-3/h7-8,11,19H,5-6,9-10,12H2,1-4H3
InChIKeyCMLLSWNTYXZFBR-UHFFFAOYSA-N
XLogP3.51
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.51
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

4-[4-methoxy-2-(methylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65249827
4-[5-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylbutanenitrile
CID 65246931
2,2-dimethyl-4-[2-(methylaminomethyl)-5-propoxyphenoxy]butanenitrile
CID 65247087
6-(2-amino-4-methoxyphenoxy)-2,2-dimethylhexanenitrile
CID 106708281
4-[2-(hydroxymethyl)-5-methoxyphenoxy]-2,2-dimethylbutanenitrile
CID 65253720
4-[2-(2-aminoethyl)-5-methoxyphenoxy]-2,2-dimethylbutanenitrile
CID 65252238
6-[4-bromo-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106708771
2-[5-methoxy-2-(methylaminomethyl)phenoxy]acetonitrile
CID 61268341
1-[4-methoxy-2-(3-methylbutoxy)phenyl]-N-methylmethanamine
CID 61268710
5-(2-tert-butyl-4-methoxyphenoxy)-2,2-dimethylpentanenitrile
CID 65257858
5-[2-methoxy-4-(methylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65256732
N-[[2-(3-fluoropropoxy)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 81107025

Frequently Asked Questions

What is the IUPAC name of 6-[5-methoxy-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[5-methoxy-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile (CID 106708799) is 6-[5-methoxy-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[5-methoxy-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[5-methoxy-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile is CNCc1ccc(OC)cc1OCCCCC(C)(C)C#N.
What is the InChIKey of 6-[5-methoxy-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile?
The InChIKey is CMLLSWNTYXZFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-17(2,13-18)9-5-6-10-21-16-11-15(20-4)8-7-14(16)12-19-3/h7-8,11,19H,5-6,9-10,12H2,1-4H3.
What are the key properties of 6-[5-methoxy-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile?
6-[5-methoxy-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile has a molecular weight of 290.41 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-methoxy-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106708799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).