3-(2,3,5-trimethylphenoxy)butanenitrile

C13H17NO — CID 114995149

IUPAC3-(2,3,5-trimethylphenoxy)butanenitrile
SMILESCc1cc(C)c(C)c(OC(C)CC#N)c1
InChIInChI=1S/C13H17NO/c1-9-7-10(2)12(4)13(8-9)15-11(3)5-6-14/h7-8,11H,5H2,1-4H3
InChIKeyWUFHMTDDRRDGFG-UHFFFAOYSA-N
MW203.28 g/mol
LogP3.29
Rot. Bonds3

About 3-(2,3,5-trimethylphenoxy)butanenitrile

3-(2,3,5-trimethylphenoxy)butanenitrile (PubChem CID 114995149) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 3-(2,3,5-trimethylphenoxy)butanenitrile.

Molecular Properties

Compound Name3-(2,3,5-trimethylphenoxy)butanenitrile
PubChem CID114995149
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name3-(2,3,5-trimethylphenoxy)butanenitrile
SMILESCc1cc(C)c(C)c(OC(C)CC#N)c1
InChIInChI=1S/C13H17NO/c1-9-7-10(2)12(4)13(8-9)15-11(3)5-6-14/h7-8,11H,5H2,1-4H3
InChIKeyWUFHMTDDRRDGFG-UHFFFAOYSA-N
XLogP3.29
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N'-hydroxy-3-(2,3,5-trimethylphenoxy)butanimidamide
CID 114997084
methyl 2-methyl-2-(methylamino)-4-(2,3,5-trimethylphenoxy)pentanoate
CID 64707715
N-(2,2,2-trifluoroethyl)-2-(2,3,5-trimethylphenoxy)propan-1-amine
CID 55092742
(2S)-N-[4-(cyanomethyl)phenyl]-2-(2,3,5-trimethylphenoxy)propanamide
CID 94019220
2-methyl-3-(2,3,5-trimethylphenoxy)butan-2-ol
CID 11775739
3-amino-3-(2-methoxy-4,6-dimethylphenyl)propanenitrile
CID 116851261
3-methyl-N-propan-2-yl-2-(2,3,5-trimethylphenoxy)butan-1-amine
CID 63496827
(2R)-N-ethyl-2-(2,3,5-trimethylphenoxy)propanamide
CID 28631725
N-methyl-2-(2,3,5-trimethylphenoxy)butan-1-amine
CID 62484244
1-[(2R)-1-methoxypropan-2-yl]oxy-2,4-dimethylbenzene
CID 70331927
2-cyano-3-[2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20987266
3-[3-(aminomethyl)phenoxy]butanenitrile
CID 106485040

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,5-trimethylphenoxy)butanenitrile?
The IUPAC name of 3-(2,3,5-trimethylphenoxy)butanenitrile (CID 114995149) is 3-(2,3,5-trimethylphenoxy)butanenitrile.
What is the SMILES notation for 3-(2,3,5-trimethylphenoxy)butanenitrile?
The canonical SMILES for 3-(2,3,5-trimethylphenoxy)butanenitrile is Cc1cc(C)c(C)c(OC(C)CC#N)c1.
What is the InChIKey of 3-(2,3,5-trimethylphenoxy)butanenitrile?
The InChIKey is WUFHMTDDRRDGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-9-7-10(2)12(4)13(8-9)15-11(3)5-6-14/h7-8,11H,5H2,1-4H3.
What are the key properties of 3-(2,3,5-trimethylphenoxy)butanenitrile?
3-(2,3,5-trimethylphenoxy)butanenitrile has a molecular weight of 203.28 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,5-trimethylphenoxy)butanenitrile is sourced from PubChem (CID 114995149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).