2-(5-tert-butyl-2-methoxyphenyl)propanenitrile

C14H19NO — CID 82079061

IUPAC2-(5-tert-butyl-2-methoxyphenyl)propanenitrile
SMILESCOc1ccc(C(C)(C)C)cc1C(C)C#N
InChIInChI=1S/C14H19NO/c1-10(9-15)12-8-11(14(2,3)4)6-7-13(12)16-5/h6-8,10H,1-5H3
InChIKeyGWURDZFUTYTGHJ-UHFFFAOYSA-N
MW217.31 g/mol
LogP3.62
Rot. Bonds2

About 2-(5-tert-butyl-2-methoxyphenyl)propanenitrile

2-(5-tert-butyl-2-methoxyphenyl)propanenitrile (PubChem CID 82079061) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 2-(5-tert-butyl-2-methoxyphenyl)propanenitrile.

Molecular Properties

Compound Name2-(5-tert-butyl-2-methoxyphenyl)propanenitrile
PubChem CID82079061
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name2-(5-tert-butyl-2-methoxyphenyl)propanenitrile
SMILESCOc1ccc(C(C)(C)C)cc1C(C)C#N
InChIInChI=1S/C14H19NO/c1-10(9-15)12-8-11(14(2,3)4)6-7-13(12)16-5/h6-8,10H,1-5H3
InChIKeyGWURDZFUTYTGHJ-UHFFFAOYSA-N
XLogP3.62
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-tert-butyl-2-methoxyphenyl)ethanethiol
CID 116866684
1-(5-tert-butyl-2-methoxyphenyl)-N,N-dimethylethanamine
CID 116914596
amino-(5-tert-butyl-2-methoxyphenyl)methanethiol
CID 116939444
2-(5-tert-butyl-2-methoxy-N-methylanilino)propanenitrile
CID 115129971
(5-tert-butyl-2-methoxyphenyl)-phenylmethanol
CID 171366960
(2R)-2-amino-2-(5-tert-butyl-2-methoxyphenyl)ethanol
CID 66514274
2-amino-2-(5-tert-butyl-2-methoxyphenyl)-N-methylacetamide
CID 116850378
1-(5-tert-butyl-2-methoxyphenyl)-2-(propan-2-ylamino)ethanol
CID 112510982
(2R)-2-(4-tert-butyl-2-methylphenoxy)propanenitrile
CID 94156951
2-amino-2-(5-tert-butyl-2-methoxyphenyl)acetic acid
CID 3582246
2-(2,5-dimethoxy-4-methylsulfonylphenyl)propanenitrile
CID 116835790
3-(4-tert-butylphenyl)-2-(2,5-dimethoxyphenyl)propanenitrile
CID 82140137

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-2-methoxyphenyl)propanenitrile?
The IUPAC name of 2-(5-tert-butyl-2-methoxyphenyl)propanenitrile (CID 82079061) is 2-(5-tert-butyl-2-methoxyphenyl)propanenitrile.
What is the SMILES notation for 2-(5-tert-butyl-2-methoxyphenyl)propanenitrile?
The canonical SMILES for 2-(5-tert-butyl-2-methoxyphenyl)propanenitrile is COc1ccc(C(C)(C)C)cc1C(C)C#N.
What is the InChIKey of 2-(5-tert-butyl-2-methoxyphenyl)propanenitrile?
The InChIKey is GWURDZFUTYTGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-10(9-15)12-8-11(14(2,3)4)6-7-13(12)16-5/h6-8,10H,1-5H3.
What are the key properties of 2-(5-tert-butyl-2-methoxyphenyl)propanenitrile?
2-(5-tert-butyl-2-methoxyphenyl)propanenitrile has a molecular weight of 217.31 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-2-methoxyphenyl)propanenitrile is sourced from PubChem (CID 82079061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).