2-methoxy-4-(4-methylpentan-2-yloxymethyl)benzonitrile

C15H21NO2 — CID 106788539

IUPAC2-methoxy-4-(4-methylpentan-2-yloxymethyl)benzonitrile
SMILESCOc1cc(COC(C)CC(C)C)ccc1C#N
InChIInChI=1S/C15H21NO2/c1-11(2)7-12(3)18-10-13-5-6-14(9-16)15(8-13)17-4/h5-6,8,11-12H,7,10H2,1-4H3
InChIKeyDYJFERPOGGDYMJ-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.52
Rot. Bonds6

About 2-methoxy-4-(4-methylpentan-2-yloxymethyl)benzonitrile

2-methoxy-4-(4-methylpentan-2-yloxymethyl)benzonitrile (PubChem CID 106788539) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-methoxy-4-(4-methylpentan-2-yloxymethyl)benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-(4-methylpentan-2-yloxymethyl)benzonitrile
PubChem CID106788539
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name2-methoxy-4-(4-methylpentan-2-yloxymethyl)benzonitrile
SMILESCOc1cc(COC(C)CC(C)C)ccc1C#N
InChIInChI=1S/C15H21NO2/c1-11(2)7-12(3)18-10-13-5-6-14(9-16)15(8-13)17-4/h5-6,8,11-12H,7,10H2,1-4H3
InChIKeyDYJFERPOGGDYMJ-UHFFFAOYSA-N
XLogP3.52
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(butan-2-yloxymethyl)-2-methoxybenzonitrile
CID 106788590
2-methoxy-5-(pentan-2-yloxymethyl)benzonitrile
CID 102981737
2-methoxy-4-(propan-2-ylsulfanylmethyl)benzonitrile
CID 106791640
2-methoxy-4-(phenylmethoxymethyl)benzonitrile
CID 106788482
4-(iodomethyl)-2-methoxybenzonitrile
CID 106794525
4-methoxy-2-(4-methylpentan-2-yloxy)benzonitrile
CID 81306039
4-[(4-bromophenyl)methoxymethyl]-2-methoxybenzonitrile
CID 106788648
4-[[2-[(1R)-1-hydroxyethyl]phenoxy]methyl]-2-methoxybenzonitrile
CID 106792150
2-methoxy-4-[(2,4,5-trichlorophenoxy)methyl]benzonitrile
CID 106788537
(2R)-2-[(4-cyano-3-methoxyphenyl)methylamino]propanoic acid
CID 106792601
2-methoxy-4-[(4-propylphenoxy)methyl]benzonitrile
CID 106788610
2-methoxy-4-[(2-methylpentan-3-ylamino)methyl]benzonitrile
CID 106787238

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(4-methylpentan-2-yloxymethyl)benzonitrile?
The IUPAC name of 2-methoxy-4-(4-methylpentan-2-yloxymethyl)benzonitrile (CID 106788539) is 2-methoxy-4-(4-methylpentan-2-yloxymethyl)benzonitrile.
What is the SMILES notation for 2-methoxy-4-(4-methylpentan-2-yloxymethyl)benzonitrile?
The canonical SMILES for 2-methoxy-4-(4-methylpentan-2-yloxymethyl)benzonitrile is COc1cc(COC(C)CC(C)C)ccc1C#N.
What is the InChIKey of 2-methoxy-4-(4-methylpentan-2-yloxymethyl)benzonitrile?
The InChIKey is DYJFERPOGGDYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11(2)7-12(3)18-10-13-5-6-14(9-16)15(8-13)17-4/h5-6,8,11-12H,7,10H2,1-4H3.
What are the key properties of 2-methoxy-4-(4-methylpentan-2-yloxymethyl)benzonitrile?
2-methoxy-4-(4-methylpentan-2-yloxymethyl)benzonitrile has a molecular weight of 247.34 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(4-methylpentan-2-yloxymethyl)benzonitrile is sourced from PubChem (CID 106788539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).