4-(3-tert-butyl-4-ethoxyphenyl)butanenitrile

C16H23NO — CID 83934358

IUPAC4-(3-tert-butyl-4-ethoxyphenyl)butanenitrile
SMILESCCOc1ccc(CCCC#N)cc1C(C)(C)C
InChIInChI=1S/C16H23NO/c1-5-18-15-10-9-13(8-6-7-11-17)12-14(15)16(2,3)4/h9-10,12H,5-8H2,1-4H3
InChIKeyWRGMEZOFICACBZ-UHFFFAOYSA-N
MW245.37 g/mol
LogP4.23
Rot. Bonds5

About 4-(3-tert-butyl-4-ethoxyphenyl)butanenitrile

4-(3-tert-butyl-4-ethoxyphenyl)butanenitrile (PubChem CID 83934358) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 4-(3-tert-butyl-4-ethoxyphenyl)butanenitrile.

Molecular Properties

Compound Name4-(3-tert-butyl-4-ethoxyphenyl)butanenitrile
PubChem CID83934358
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name4-(3-tert-butyl-4-ethoxyphenyl)butanenitrile
SMILESCCOc1ccc(CCCC#N)cc1C(C)(C)C
InChIInChI=1S/C16H23NO/c1-5-18-15-10-9-13(8-6-7-11-17)12-14(15)16(2,3)4/h9-10,12H,5-8H2,1-4H3
InChIKeyWRGMEZOFICACBZ-UHFFFAOYSA-N
XLogP4.23
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(2-tert-butyl-4-ethylphenoxy)pentanenitrile
CID 60673937
4-(3-tert-butyl-4-methylphenyl)butanenitrile
CID 83939219
6-(3-tert-butyl-4-ethoxyphenyl)hexan-3-amine
CID 83934351
3-(3-tert-butyl-4-methoxyphenyl)propanenitrile
CID 82471944
N-[5-(3-cyanopropyl)-2-ethoxyphenyl]acetamide
CID 98015653
4-amino-1-(3-tert-butyl-4-ethoxyphenyl)pentan-3-ol
CID 83934397
2-tert-butyl-4-(3-chloropropyl)-1-propoxybenzene
CID 83934424
1-(3-tert-butyl-4-ethoxyphenyl)butan-2-amine
CID 170889673
4-(3-ethyl-4-methoxyphenyl)butanenitrile
CID 96657172
1-[2-(3-tert-butyl-4-ethoxyphenyl)ethyl]piperazine
CID 82263880
3-(4-chloro-3-ethoxyphenyl)propanenitrile
CID 84781038
2-tert-butyl-1-ethoxy-4-[(Z)-2-methylhex-3-enyl]benzene
CID 83934383

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-4-ethoxyphenyl)butanenitrile?
The IUPAC name of 4-(3-tert-butyl-4-ethoxyphenyl)butanenitrile (CID 83934358) is 4-(3-tert-butyl-4-ethoxyphenyl)butanenitrile.
What is the SMILES notation for 4-(3-tert-butyl-4-ethoxyphenyl)butanenitrile?
The canonical SMILES for 4-(3-tert-butyl-4-ethoxyphenyl)butanenitrile is CCOc1ccc(CCCC#N)cc1C(C)(C)C.
What is the InChIKey of 4-(3-tert-butyl-4-ethoxyphenyl)butanenitrile?
The InChIKey is WRGMEZOFICACBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-5-18-15-10-9-13(8-6-7-11-17)12-14(15)16(2,3)4/h9-10,12H,5-8H2,1-4H3.
What are the key properties of 4-(3-tert-butyl-4-ethoxyphenyl)butanenitrile?
4-(3-tert-butyl-4-ethoxyphenyl)butanenitrile has a molecular weight of 245.37 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butyl-4-ethoxyphenyl)butanenitrile is sourced from PubChem (CID 83934358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).