4-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylbutanenitrile

C17H26N2O2 — CID 65249887

IUPAC4-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylbutanenitrile
SMILESCOc1ccc(OCCC(C)(C)C#N)c(CNC(C)C)c1
InChIInChI=1S/C17H26N2O2/c1-13(2)19-11-14-10-15(20-5)6-7-16(14)21-9-8-17(3,4)12-18/h6-7,10,13,19H,8-9,11H2,1-5H3
InChIKeyGZEYPHRGRPFSLH-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.51
Rot. Bonds8

About 4-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylbutanenitrile

4-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylbutanenitrile (PubChem CID 65249887) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 4-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylbutanenitrile
PubChem CID65249887
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name4-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylbutanenitrile
SMILESCOc1ccc(OCCC(C)(C)C#N)c(CNC(C)C)c1
InChIInChI=1S/C17H26N2O2/c1-13(2)19-11-14-10-15(20-5)6-7-16(14)21-9-8-17(3,4)12-18/h6-7,10,13,19H,8-9,11H2,1-5H3
InChIKeyGZEYPHRGRPFSLH-UHFFFAOYSA-N
XLogP3.51
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 ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylbutanenitrile
CID 65246931
4-[4-methoxy-2-(methylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65249827
4-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]butanenitrile
CID 60878158
N-[[2-(3-fluoropropoxy)-5-methoxyphenyl]methyl]propan-2-amine
CID 81106019
N-[(2-ethoxy-5-methoxyphenyl)methyl]propan-2-amine
CID 43276423
1-[2-(3,3-dimethylbutoxy)-5-methoxyphenyl]-N-methylmethanamine
CID 54957615
4-[2-(hydroxymethyl)-5-methoxyphenoxy]-2,2-dimethylbutanenitrile
CID 65253720
N-[[5-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine
CID 116614941
4-[2-(2-aminoethyl)-5-methoxyphenoxy]-2,2-dimethylbutanenitrile
CID 65252238
6-[5-methoxy-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106708799
N-[[2-(ethoxymethoxy)-5-methoxyphenyl]methyl]propan-2-amine
CID 65364769
N-[[2-(3-methoxy-3-methylbutoxy)-5-methylphenyl]methyl]propan-2-amine
CID 103032811

Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylbutanenitrile (CID 65249887) is 4-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylbutanenitrile is COc1ccc(OCCC(C)(C)C#N)c(CNC(C)C)c1.
What is the InChIKey of 4-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylbutanenitrile?
The InChIKey is GZEYPHRGRPFSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-13(2)19-11-14-10-15(20-5)6-7-16(14)21-9-8-17(3,4)12-18/h6-7,10,13,19H,8-9,11H2,1-5H3.
What are the key properties of 4-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylbutanenitrile?
4-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylbutanenitrile has a molecular weight of 290.41 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65249887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).