4-[3-(methoxymethyl)phenoxy]-2-methyl-2-(propan-2-ylamino)pentanenitrile

C17H26N2O2 — CID 64728224

IUPAC4-[3-(methoxymethyl)phenoxy]-2-methyl-2-(propan-2-ylamino)pentanenitrile
SMILESCOCc1cccc(OC(C)CC(C)(C#N)NC(C)C)c1
InChIInChI=1S/C17H26N2O2/c1-13(2)19-17(4,12-18)10-14(3)21-16-8-6-7-15(9-16)11-20-5/h6-9,13-14,19H,10-11H2,1-5H3
InChIKeyGSHPIFQCYPSLCE-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.27
Rot. Bonds8

About 4-[3-(methoxymethyl)phenoxy]-2-methyl-2-(propan-2-ylamino)pentanenitrile

4-[3-(methoxymethyl)phenoxy]-2-methyl-2-(propan-2-ylamino)pentanenitrile (PubChem CID 64728224) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 4-[3-(methoxymethyl)phenoxy]-2-methyl-2-(propan-2-ylamino)pentanenitrile.

Molecular Properties

Compound Name4-[3-(methoxymethyl)phenoxy]-2-methyl-2-(propan-2-ylamino)pentanenitrile
PubChem CID64728224
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name4-[3-(methoxymethyl)phenoxy]-2-methyl-2-(propan-2-ylamino)pentanenitrile
SMILESCOCc1cccc(OC(C)CC(C)(C#N)NC(C)C)c1
InChIInChI=1S/C17H26N2O2/c1-13(2)19-17(4,12-18)10-14(3)21-16-8-6-7-15(9-16)11-20-5/h6-9,13-14,19H,10-11H2,1-5H3
InChIKeyGSHPIFQCYPSLCE-UHFFFAOYSA-N
XLogP3.27
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(methoxymethyl)phenoxy]-N-propan-2-ylpropan-1-amine
CID 63986199
3-[3-(methoxymethyl)phenoxy]-2-methyl-2-(methylamino)propanenitrile
CID 63984047
2-cyclopropyl-3-[3-(methoxymethyl)phenoxy]-2-(propan-2-ylamino)propanenitrile
CID 63985003
4-(2-methoxy-4-methylphenoxy)-2-methyl-2-(propan-2-ylamino)pentanenitrile
CID 64725224
4-[3-(methoxymethyl)phenoxy]pentan-2-ol
CID 64720842
2-methyl-4-(3-propan-2-ylphenoxy)-2-(propylamino)pentanenitrile
CID 64727995
2-(ethylamino)-4-(4-methoxyphenoxy)-2-methylpentanenitrile
CID 64727805
4-(3-ethylphenoxy)-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 64707593
2-methyl-2-(methylamino)-4-(3-nitrophenoxy)pentanenitrile
CID 64726034
4-[3-(methoxymethyl)phenoxy]pentanoic acid
CID 63986541
3-[3-(methoxymethyl)phenoxy]butan-2-amine
CID 63985757
2-[3-(methoxymethyl)phenoxy]pentan-3-amine
CID 63984771

Frequently Asked Questions

What is the IUPAC name of 4-[3-(methoxymethyl)phenoxy]-2-methyl-2-(propan-2-ylamino)pentanenitrile?
The IUPAC name of 4-[3-(methoxymethyl)phenoxy]-2-methyl-2-(propan-2-ylamino)pentanenitrile (CID 64728224) is 4-[3-(methoxymethyl)phenoxy]-2-methyl-2-(propan-2-ylamino)pentanenitrile.
What is the SMILES notation for 4-[3-(methoxymethyl)phenoxy]-2-methyl-2-(propan-2-ylamino)pentanenitrile?
The canonical SMILES for 4-[3-(methoxymethyl)phenoxy]-2-methyl-2-(propan-2-ylamino)pentanenitrile is COCc1cccc(OC(C)CC(C)(C#N)NC(C)C)c1.
What is the InChIKey of 4-[3-(methoxymethyl)phenoxy]-2-methyl-2-(propan-2-ylamino)pentanenitrile?
The InChIKey is GSHPIFQCYPSLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-13(2)19-17(4,12-18)10-14(3)21-16-8-6-7-15(9-16)11-20-5/h6-9,13-14,19H,10-11H2,1-5H3.
What are the key properties of 4-[3-(methoxymethyl)phenoxy]-2-methyl-2-(propan-2-ylamino)pentanenitrile?
4-[3-(methoxymethyl)phenoxy]-2-methyl-2-(propan-2-ylamino)pentanenitrile has a molecular weight of 290.41 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methoxymethyl)phenoxy]-2-methyl-2-(propan-2-ylamino)pentanenitrile is sourced from PubChem (CID 64728224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).