2-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-methylbutanenitrile

C15H21NO — CID 116931708

IUPAC2-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-methylbutanenitrile
SMILESCOc1ccc(CC(C#N)C(C)C)c(C)c1C
InChIInChI=1S/C15H21NO/c1-10(2)14(9-16)8-13-6-7-15(17-5)12(4)11(13)3/h6-7,10,14H,8H2,1-5H3
InChIKeyNFILCVHWEIOCNK-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.65
Rot. Bonds4

About 2-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-methylbutanenitrile

2-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-methylbutanenitrile (PubChem CID 116931708) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-methylbutanenitrile
PubChem CID116931708
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name2-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-methylbutanenitrile
SMILESCOc1ccc(CC(C#N)C(C)C)c(C)c1C
InChIInChI=1S/C15H21NO/c1-10(2)14(9-16)8-13-6-7-15(17-5)12(4)11(13)3/h6-7,10,14H,8H2,1-5H3
InChIKeyNFILCVHWEIOCNK-UHFFFAOYSA-N
XLogP3.65
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 ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-methylbutan-1-amine
CID 116931100
2-[(5-ethyl-2-methoxyphenyl)methyl]-3-methylbutanenitrile
CID 116931688
1-methoxy-2,3-dimethyl-4-[(Z)-2-methylpent-3-enyl]benzene
CID 83939747
2-[(4-methoxy-2,3-dimethylphenyl)methyl]propanedioic acid
CID 170895399
(4-methoxy-2,3-dimethylphenyl)methyl-methylcyanamide
CID 117043360
2-(4-methoxy-2,3-dimethylphenyl)ethyl-methylcyanamide
CID 117043513
(4-methoxy-2,3-dimethylphenyl)methyl-triphenylphosphanium
CID 87697377
3-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]propanenitrile
CID 115230987
N'-[(4-methoxy-2,3-dimethylphenyl)methyl]-2-methylpropane-1,3-diamine
CID 115198523
2-[(2,4-dimethoxy-3-methylphenyl)methylamino]acetonitrile
CID 115131002
3-methyl-2-(naphthalen-1-ylmethyl)butanenitrile
CID 116931776
3-(4-methoxy-2,3-dimethylphenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one
CID 70514709

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-methylbutanenitrile?
The IUPAC name of 2-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-methylbutanenitrile (CID 116931708) is 2-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-methylbutanenitrile?
The canonical SMILES for 2-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-methylbutanenitrile is COc1ccc(CC(C#N)C(C)C)c(C)c1C.
What is the InChIKey of 2-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-methylbutanenitrile?
The InChIKey is NFILCVHWEIOCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-10(2)14(9-16)8-13-6-7-15(17-5)12(4)11(13)3/h6-7,10,14H,8H2,1-5H3.
What are the key properties of 2-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-methylbutanenitrile?
2-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-methylbutanenitrile has a molecular weight of 231.34 g/mol, XLogP of 3.65, 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-dimethylphenyl)methyl]-3-methylbutanenitrile is sourced from PubChem (CID 116931708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).