2-[(4-methoxy-2,3,5-trimethylphenyl)methyl]butanenitrile

C15H21NO — CID 116931539

IUPAC2-[(4-methoxy-2,3,5-trimethylphenyl)methyl]butanenitrile
SMILESCCC(C#N)Cc1cc(C)c(OC)c(C)c1C
InChIInChI=1S/C15H21NO/c1-6-13(9-16)8-14-7-10(2)15(17-5)12(4)11(14)3/h7,13H,6,8H2,1-5H3
InChIKeyQDJGPVSVSJRORJ-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.71
Rot. Bonds4

About 2-[(4-methoxy-2,3,5-trimethylphenyl)methyl]butanenitrile

2-[(4-methoxy-2,3,5-trimethylphenyl)methyl]butanenitrile (PubChem CID 116931539) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-[(4-methoxy-2,3,5-trimethylphenyl)methyl]butanenitrile.

Molecular Properties

Compound Name2-[(4-methoxy-2,3,5-trimethylphenyl)methyl]butanenitrile
PubChem CID116931539
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name2-[(4-methoxy-2,3,5-trimethylphenyl)methyl]butanenitrile
SMILESCCC(C#N)Cc1cc(C)c(OC)c(C)c1C
InChIInChI=1S/C15H21NO/c1-6-13(9-16)8-14-7-10(2)15(17-5)12(4)11(14)3/h7,13H,6,8H2,1-5H3
InChIKeyQDJGPVSVSJRORJ-UHFFFAOYSA-N
XLogP3.71
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethyl-4-methoxy-2,3,5-trimethylbenzene
CID 20747709
1-(4-methoxy-2,3,5-trimethylphenyl)propan-2-ol
CID 117114492
1-(4-methoxy-2,3,5-trimethylphenyl)propan-2-amine
CID 13209710
methyl 2-[(4-methoxy-2,3,5-trimethylphenyl)methyl]butanoate
CID 116931308
2-(4-methoxy-2,3,5-trimethylphenyl)ethanol
CID 82469086
O-[(4-methoxy-2,3,5-trimethylphenyl)methyl]hydroxylamine
CID 83698804
2-[(2-methoxy-5-propan-2-ylphenyl)methyl]butanenitrile
CID 116931504
2-cyano-N-[(4-methoxy-2,3,5-trimethylphenyl)methyl]acetamide
CID 115173093
2-[[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]methyl]butanenitrile
CID 115254023
2-[(3-ethyl-4-methoxyphenyl)methyl]butanenitrile
CID 116931524
N-[2-(4-methoxy-2,3,5-trimethylphenyl)ethyl]propan-2-amine
CID 96661156
N-[(4-methoxy-2,3,5-trimethylphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine
CID 115206463

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-2,3,5-trimethylphenyl)methyl]butanenitrile?
The IUPAC name of 2-[(4-methoxy-2,3,5-trimethylphenyl)methyl]butanenitrile (CID 116931539) is 2-[(4-methoxy-2,3,5-trimethylphenyl)methyl]butanenitrile.
What is the SMILES notation for 2-[(4-methoxy-2,3,5-trimethylphenyl)methyl]butanenitrile?
The canonical SMILES for 2-[(4-methoxy-2,3,5-trimethylphenyl)methyl]butanenitrile is CCC(C#N)Cc1cc(C)c(OC)c(C)c1C.
What is the InChIKey of 2-[(4-methoxy-2,3,5-trimethylphenyl)methyl]butanenitrile?
The InChIKey is QDJGPVSVSJRORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-6-13(9-16)8-14-7-10(2)15(17-5)12(4)11(14)3/h7,13H,6,8H2,1-5H3.
What are the key properties of 2-[(4-methoxy-2,3,5-trimethylphenyl)methyl]butanenitrile?
2-[(4-methoxy-2,3,5-trimethylphenyl)methyl]butanenitrile has a molecular weight of 231.34 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-2,3,5-trimethylphenyl)methyl]butanenitrile is sourced from PubChem (CID 116931539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).