3-methyl-3-(3-methylphenoxy)butanenitrile

C12H15NO — CID 82075441

IUPAC3-methyl-3-(3-methylphenoxy)butanenitrile
SMILESCc1cccc(OC(C)(C)CC#N)c1
InChIInChI=1S/C12H15NO/c1-10-5-4-6-11(9-10)14-12(2,3)7-8-13/h4-6,9H,7H2,1-3H3
InChIKeyKKWCKLIKQVOFCG-UHFFFAOYSA-N
MW189.26 g/mol
LogP3.07
Rot. Bonds3

About 3-methyl-3-(3-methylphenoxy)butanenitrile

3-methyl-3-(3-methylphenoxy)butanenitrile (PubChem CID 82075441) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 3-methyl-3-(3-methylphenoxy)butanenitrile.

Molecular Properties

Compound Name3-methyl-3-(3-methylphenoxy)butanenitrile
PubChem CID82075441
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name3-methyl-3-(3-methylphenoxy)butanenitrile
SMILESCc1cccc(OC(C)(C)CC#N)c1
InChIInChI=1S/C12H15NO/c1-10-5-4-6-11(9-10)14-12(2,3)7-8-13/h4-6,9H,7H2,1-3H3
InChIKeyKKWCKLIKQVOFCG-UHFFFAOYSA-N
XLogP3.07
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-fluorophenoxy)-3-methylbutanenitrile
CID 82075815
3-methyl-3-naphthalen-2-yloxybutanenitrile
CID 82080814
1-methyl-3-(trichloromethoxy)benzene
CID 21412926
1-(2-methoxypropan-2-yloxy)-3-methylbenzene
CID 141192093
2,2-dimethyl-4-(3-methylphenoxy)butanenitrile
CID 65251929
(3S)-3-amino-3-(3-methoxyphenyl)butanenitrile
CID 130657362
ethane;1-methyl-3-(trifluoromethoxy)benzene
CID 142064343
(3S)-3-amino-3-(2,5-dimethylphenyl)butanenitrile
CID 131182474
1-(1,1-difluoropropoxy)-3-methylbenzene
CID 67588241
2,2-dimethyl-5-(3-methylphenoxy)pentanenitrile
CID 65255390
hexane;1-methyl-3-(trifluoromethoxy)benzene
CID 143689144
2-[4-[2-(3-methylphenoxy)ethoxy]phenyl]acetonitrile
CID 43243670

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(3-methylphenoxy)butanenitrile?
The IUPAC name of 3-methyl-3-(3-methylphenoxy)butanenitrile (CID 82075441) is 3-methyl-3-(3-methylphenoxy)butanenitrile.
What is the SMILES notation for 3-methyl-3-(3-methylphenoxy)butanenitrile?
The canonical SMILES for 3-methyl-3-(3-methylphenoxy)butanenitrile is Cc1cccc(OC(C)(C)CC#N)c1.
What is the InChIKey of 3-methyl-3-(3-methylphenoxy)butanenitrile?
The InChIKey is KKWCKLIKQVOFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-10-5-4-6-11(9-10)14-12(2,3)7-8-13/h4-6,9H,7H2,1-3H3.
What are the key properties of 3-methyl-3-(3-methylphenoxy)butanenitrile?
3-methyl-3-(3-methylphenoxy)butanenitrile has a molecular weight of 189.26 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(3-methylphenoxy)butanenitrile is sourced from PubChem (CID 82075441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).