3-(3-tert-butyl-4-methoxyphenyl)propanenitrile

C14H19NO — CID 82471944

IUPAC3-(3-tert-butyl-4-methoxyphenyl)propanenitrile
SMILESCOc1ccc(CCC#N)cc1C(C)(C)C
InChIInChI=1S/C14H19NO/c1-14(2,3)12-10-11(6-5-9-15)7-8-13(12)16-4/h7-8,10H,5-6H2,1-4H3
InChIKeyWDLRDILHHWPZPT-UHFFFAOYSA-N
MW217.31 g/mol
LogP3.45
Rot. Bonds3

About 3-(3-tert-butyl-4-methoxyphenyl)propanenitrile

3-(3-tert-butyl-4-methoxyphenyl)propanenitrile (PubChem CID 82471944) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 3-(3-tert-butyl-4-methoxyphenyl)propanenitrile.

Molecular Properties

Compound Name3-(3-tert-butyl-4-methoxyphenyl)propanenitrile
PubChem CID82471944
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name3-(3-tert-butyl-4-methoxyphenyl)propanenitrile
SMILESCOc1ccc(CCC#N)cc1C(C)(C)C
InChIInChI=1S/C14H19NO/c1-14(2,3)12-10-11(6-5-9-15)7-8-13(12)16-4/h7-8,10H,5-6H2,1-4H3
InChIKeyWDLRDILHHWPZPT-UHFFFAOYSA-N
XLogP3.45
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 ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-bromoethyl)-2-tert-butyl-1-methoxybenzene
CID 82488264
4-(3-tert-butyl-4-ethoxyphenyl)butanenitrile
CID 83934358
2-(3-tert-butyl-4-methoxyphenyl)ethylhydrazine
CID 94684195
methyl 3-(3-tert-butyl-4-methoxyphenyl)propanoate
CID 82553687
2-(3-tert-butyl-4-methoxyphenyl)-N-(methoxymethyl)ethanamine
CID 115258824
N-(3-tert-butyl-4-methoxyphenyl)-3-cyanopropanamide
CID 115173478
5-(3-tert-butyl-4-methoxyphenyl)pentane-2,3-diol
CID 83936813
4-(3-tert-butyl-4-methoxyphenyl)butanoic acid
CID 57172546
N'-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 115195388
N'-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]-N'-methylmethanediamine
CID 115226184
N-(bromomethyl)-2-(3-tert-butyl-4-methoxyphenyl)-N-methylethanamine
CID 115262355
2-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]guanidine
CID 112518697

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-4-methoxyphenyl)propanenitrile?
The IUPAC name of 3-(3-tert-butyl-4-methoxyphenyl)propanenitrile (CID 82471944) is 3-(3-tert-butyl-4-methoxyphenyl)propanenitrile.
What is the SMILES notation for 3-(3-tert-butyl-4-methoxyphenyl)propanenitrile?
The canonical SMILES for 3-(3-tert-butyl-4-methoxyphenyl)propanenitrile is COc1ccc(CCC#N)cc1C(C)(C)C.
What is the InChIKey of 3-(3-tert-butyl-4-methoxyphenyl)propanenitrile?
The InChIKey is WDLRDILHHWPZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-14(2,3)12-10-11(6-5-9-15)7-8-13(12)16-4/h7-8,10H,5-6H2,1-4H3.
What are the key properties of 3-(3-tert-butyl-4-methoxyphenyl)propanenitrile?
3-(3-tert-butyl-4-methoxyphenyl)propanenitrile has a molecular weight of 217.31 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-4-methoxyphenyl)propanenitrile is sourced from PubChem (CID 82471944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).