2-[1-[(4-tert-butyl-2-methylphenoxy)methyl]cyclopropyl]acetonitrile

C17H23NO — CID 65495309

IUPAC2-[1-[(4-tert-butyl-2-methylphenoxy)methyl]cyclopropyl]acetonitrile
SMILESCc1cc(C(C)(C)C)ccc1OCC1(CC#N)CC1
InChIInChI=1S/C17H23NO/c1-13-11-14(16(2,3)4)5-6-15(13)19-12-17(7-8-17)9-10-18/h5-6,11H,7-9,12H2,1-4H3
InChIKeyUGGAFHNCBVXPRG-UHFFFAOYSA-N
MW257.38 g/mol
LogP4.37
Rot. Bonds4

About 2-[1-[(4-tert-butyl-2-methylphenoxy)methyl]cyclopropyl]acetonitrile

2-[1-[(4-tert-butyl-2-methylphenoxy)methyl]cyclopropyl]acetonitrile (PubChem CID 65495309) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 2-[1-[(4-tert-butyl-2-methylphenoxy)methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(4-tert-butyl-2-methylphenoxy)methyl]cyclopropyl]acetonitrile
PubChem CID65495309
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name2-[1-[(4-tert-butyl-2-methylphenoxy)methyl]cyclopropyl]acetonitrile
SMILESCc1cc(C(C)(C)C)ccc1OCC1(CC#N)CC1
InChIInChI=1S/C17H23NO/c1-13-11-14(16(2,3)4)5-6-15(13)19-12-17(7-8-17)9-10-18/h5-6,11H,7-9,12H2,1-4H3
InChIKeyUGGAFHNCBVXPRG-UHFFFAOYSA-N
XLogP4.37
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-tert-butyl-2-methylphenoxy)methyl]cyclopentan-1-ol
CID 65213115
3-[[1-(cyanomethyl)cyclopropyl]methoxy]-4-methylbenzonitrile
CID 107658063
2-[1-[(2-chloro-4-methylphenoxy)methyl]cyclopropyl]acetonitrile
CID 65492627
2-[1-[[2-(chloromethyl)-4-methylphenoxy]methyl]cyclopropyl]acetonitrile
CID 65496732
2-[1-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]cyclopropyl]acetonitrile
CID 65495310
2-[1-[(2-ethoxyphenoxy)methyl]cyclopropyl]acetonitrile
CID 65493238
2-[1-[[2-ethoxy-4-(hydroxymethyl)phenoxy]methyl]cyclopropyl]acetonitrile
CID 65495663
2-[1-[[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]methyl]cyclopropyl]acetonitrile
CID 79009106
2-[1-[[4-chloro-2-(chloromethyl)phenoxy]methyl]cyclopropyl]acetonitrile
CID 65497572
2-[1-[[4-methyl-2-(propylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile
CID 65480128
3-(4-tert-butyl-2-methylphenoxy)-2-methylpropanenitrile
CID 43367500
2-[1-[(2-aminophenoxy)methyl]cyclopropyl]acetonitrile
CID 65482283

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-tert-butyl-2-methylphenoxy)methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(4-tert-butyl-2-methylphenoxy)methyl]cyclopropyl]acetonitrile (CID 65495309) is 2-[1-[(4-tert-butyl-2-methylphenoxy)methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(4-tert-butyl-2-methylphenoxy)methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(4-tert-butyl-2-methylphenoxy)methyl]cyclopropyl]acetonitrile is Cc1cc(C(C)(C)C)ccc1OCC1(CC#N)CC1.
What is the InChIKey of 2-[1-[(4-tert-butyl-2-methylphenoxy)methyl]cyclopropyl]acetonitrile?
The InChIKey is UGGAFHNCBVXPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-13-11-14(16(2,3)4)5-6-15(13)19-12-17(7-8-17)9-10-18/h5-6,11H,7-9,12H2,1-4H3.
What are the key properties of 2-[1-[(4-tert-butyl-2-methylphenoxy)methyl]cyclopropyl]acetonitrile?
2-[1-[(4-tert-butyl-2-methylphenoxy)methyl]cyclopropyl]acetonitrile has a molecular weight of 257.38 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-tert-butyl-2-methylphenoxy)methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 65495309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).