4-[2-methoxy-6-(propylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile

C17H26N2O2 — CID 65246924

IUPAC4-[2-methoxy-6-(propylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile
SMILESCCCNCc1cccc(OC)c1OCCC(C)(C)C#N
InChIInChI=1S/C17H26N2O2/c1-5-10-19-12-14-7-6-8-15(20-4)16(14)21-11-9-17(2,3)13-18/h6-8,19H,5,9-12H2,1-4H3
InChIKeyIRCSUWLTDRAXRW-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.51
Rot. Bonds9

About 4-[2-methoxy-6-(propylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile

4-[2-methoxy-6-(propylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile (PubChem CID 65246924) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 4-[2-methoxy-6-(propylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[2-methoxy-6-(propylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile
PubChem CID65246924
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name4-[2-methoxy-6-(propylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile
SMILESCCCNCc1cccc(OC)c1OCCC(C)(C)C#N
InChIInChI=1S/C17H26N2O2/c1-5-10-19-12-14-7-6-8-15(20-4)16(14)21-11-9-17(2,3)13-18/h6-8,19H,5,9-12H2,1-4H3
InChIKeyIRCSUWLTDRAXRW-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

5-[2-fluoro-6-(propylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 115953409
N-[(3-methoxy-2-octoxyphenyl)methyl]propan-1-amine
CID 54804925
N-[(3-methoxy-2-pent-3-ynoxyphenyl)methyl]propan-1-amine
CID 104804602
4-[2-(ethylaminomethyl)-6-methylphenoxy]-2,2-dimethylbutanenitrile
CID 112609120
N-[(2,3-dimethoxyphenyl)methyl]propan-1-amine
CID 4717511
2-methoxy-N-[(3-methoxy-2-propoxyphenyl)methyl]ethanamine
CID 39356672
N-[(2-hexoxy-3-methoxyphenyl)methyl]hexan-1-amine
CID 54805393
N-[[3-methoxy-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine
CID 63775094
N-[[2-(2-ethylbutoxy)-3-methoxyphenyl]methyl]propan-1-amine
CID 82927622
4-[2-ethoxy-6-(propylaminomethyl)phenoxy]butanenitrile
CID 60881898
2,2-dimethyl-4-[4-(propylaminomethyl)phenoxy]butanenitrile
CID 65250110
N-[[3-methoxy-2-(2-methoxyethoxy)phenyl]methyl]heptan-1-amine
CID 54847674

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-6-(propylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[2-methoxy-6-(propylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile (CID 65246924) is 4-[2-methoxy-6-(propylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[2-methoxy-6-(propylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[2-methoxy-6-(propylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile is CCCNCc1cccc(OC)c1OCCC(C)(C)C#N.
What is the InChIKey of 4-[2-methoxy-6-(propylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile?
The InChIKey is IRCSUWLTDRAXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-5-10-19-12-14-7-6-8-15(20-4)16(14)21-11-9-17(2,3)13-18/h6-8,19H,5,9-12H2,1-4H3.
What are the key properties of 4-[2-methoxy-6-(propylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile?
4-[2-methoxy-6-(propylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile 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 4-[2-methoxy-6-(propylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65246924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).