2-(4-butoxyphenyl)-3,3-dimethylbutanenitrile oxide

C16H23NO2 — CID 118632817

IUPAC2-(4-butoxyphenyl)-3,3-dimethylbutanenitrile oxide
SMILESCCCCOc1ccc(C(C#[N+][O-])C(C)(C)C)cc1
InChIInChI=1S/C16H23NO2/c1-5-6-11-19-14-9-7-13(8-10-14)15(12-17-18)16(2,3)4/h7-10,15H,5-6,11H2,1-4H3
InChIKeyHWKFKKIGGCACKP-UHFFFAOYSA-N
MW261.36 g/mol
LogP4.83
Rot. Bonds5

About 2-(4-butoxyphenyl)-3,3-dimethylbutanenitrile oxide

2-(4-butoxyphenyl)-3,3-dimethylbutanenitrile oxide (PubChem CID 118632817) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-3,3-dimethylbutanenitrile oxide.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-3,3-dimethylbutanenitrile oxide
PubChem CID118632817
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name2-(4-butoxyphenyl)-3,3-dimethylbutanenitrile oxide
SMILESCCCCOc1ccc(C(C#[N+][O-])C(C)(C)C)cc1
InChIInChI=1S/C16H23NO2/c1-5-6-11-19-14-9-7-13(8-10-14)15(12-17-18)16(2,3)4/h7-10,15H,5-6,11H2,1-4H3
InChIKeyHWKFKKIGGCACKP-UHFFFAOYSA-N
XLogP4.83
TPSA36.65 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-butoxyphenyl)-N,2,2-trimethylpropan-1-amine
CID 105146068
1-(4-butoxyphenyl)-N-ethyl-2,2-dimethylpropan-1-amine
CID 105145927
(1R,6R)-1,6-bis(4-butoxyphenyl)hexane-1,6-diol
CID 7452438
(4-butoxyphenyl)-(4-methylphenyl)methanamine
CID 105092574
1,4-dipentoxybenzene
CID 18314717
1-(4-butoxyphenyl)propan-1-ol
CID 19979001
(1S)-1-(4-octoxyphenyl)propan-1-amine
CID 78944099
1-(4-propoxyphenyl)pentan-1-amine
CID 79016312
3-(4-butoxyphenyl)pentanedinitrile
CID 20546125
(4-butoxyphenyl)-(4-chlorophenyl)methanamine
CID 105076576
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-3,3-dimethylbutanenitrile oxide?
The IUPAC name of 2-(4-butoxyphenyl)-3,3-dimethylbutanenitrile oxide (CID 118632817) is 2-(4-butoxyphenyl)-3,3-dimethylbutanenitrile oxide.
What is the SMILES notation for 2-(4-butoxyphenyl)-3,3-dimethylbutanenitrile oxide?
The canonical SMILES for 2-(4-butoxyphenyl)-3,3-dimethylbutanenitrile oxide is CCCCOc1ccc(C(C#[N+][O-])C(C)(C)C)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)-3,3-dimethylbutanenitrile oxide?
The InChIKey is HWKFKKIGGCACKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-5-6-11-19-14-9-7-13(8-10-14)15(12-17-18)16(2,3)4/h7-10,15H,5-6,11H2,1-4H3.
What are the key properties of 2-(4-butoxyphenyl)-3,3-dimethylbutanenitrile oxide?
2-(4-butoxyphenyl)-3,3-dimethylbutanenitrile oxide has a molecular weight of 261.36 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-3,3-dimethylbutanenitrile oxide is sourced from PubChem (CID 118632817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).