4-(3,3-dimethylbutoxy)-2-methylbenzonitrile

C14H19NO — CID 81282280

IUPAC4-(3,3-dimethylbutoxy)-2-methylbenzonitrile
SMILESCc1cc(OCCC(C)(C)C)ccc1C#N
InChIInChI=1S/C14H19NO/c1-11-9-13(6-5-12(11)10-15)16-8-7-14(2,3)4/h5-6,9H,7-8H2,1-4H3
InChIKeyBOBPDVXBTOJVQC-UHFFFAOYSA-N
MW217.31 g/mol
LogP3.68
Rot. Bonds3

About 4-(3,3-dimethylbutoxy)-2-methylbenzonitrile

4-(3,3-dimethylbutoxy)-2-methylbenzonitrile (PubChem CID 81282280) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 4-(3,3-dimethylbutoxy)-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(3,3-dimethylbutoxy)-2-methylbenzonitrile
PubChem CID81282280
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name4-(3,3-dimethylbutoxy)-2-methylbenzonitrile
SMILESCc1cc(OCCC(C)(C)C)ccc1C#N
InChIInChI=1S/C14H19NO/c1-11-9-13(6-5-12(11)10-15)16-8-7-14(2,3)4/h5-6,9H,7-8H2,1-4H3
InChIKeyBOBPDVXBTOJVQC-UHFFFAOYSA-N
XLogP3.68
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-methoxy-3-methylbutoxy)-2-methylbenzonitrile
CID 106665624
4-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzonitrile
CID 104561582
2-methyl-4-(2-methylpropoxy)benzonitrile
CID 80502714
2-methyl-4-(2-pyrrolidin-1-ylethoxy)benzonitrile
CID 81281553
[4-(3,3-dimethylbutoxy)-2-methylphenyl]-trifluoroboranuide
CID 83134295
2-chloro-4-(3-hydroxy-3-methylbutoxy)benzonitrile
CID 102674649
1,3-bis(3,3-dimethylbutoxy)benzene
CID 69310955
4-(4-bromo-3-methylphenoxy)-2,2-dimethylbutanenitrile
CID 83133871
1-(3-chloroprop-1-ynyl)-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene
CID 103036208
2-[2-amino-5-(3,3-dimethylbutoxy)phenyl]acetonitrile
CID 102624966
4-[(3-bromophenyl)methoxy]-2-methylbenzonitrile
CID 82825564
4-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-2-methylbenzonitrile
CID 103174716

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutoxy)-2-methylbenzonitrile?
The IUPAC name of 4-(3,3-dimethylbutoxy)-2-methylbenzonitrile (CID 81282280) is 4-(3,3-dimethylbutoxy)-2-methylbenzonitrile.
What is the SMILES notation for 4-(3,3-dimethylbutoxy)-2-methylbenzonitrile?
The canonical SMILES for 4-(3,3-dimethylbutoxy)-2-methylbenzonitrile is Cc1cc(OCCC(C)(C)C)ccc1C#N.
What is the InChIKey of 4-(3,3-dimethylbutoxy)-2-methylbenzonitrile?
The InChIKey is BOBPDVXBTOJVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-11-9-13(6-5-12(11)10-15)16-8-7-14(2,3)4/h5-6,9H,7-8H2,1-4H3.
What are the key properties of 4-(3,3-dimethylbutoxy)-2-methylbenzonitrile?
4-(3,3-dimethylbutoxy)-2-methylbenzonitrile has a molecular weight of 217.31 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutoxy)-2-methylbenzonitrile is sourced from PubChem (CID 81282280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).