2-[(2-methoxy-5-propan-2-ylphenyl)methyl]butanenitrile

C15H21NO — CID 116931504

IUPAC2-[(2-methoxy-5-propan-2-ylphenyl)methyl]butanenitrile
SMILESCCC(C#N)Cc1cc(C(C)C)ccc1OC
InChIInChI=1S/C15H21NO/c1-5-12(10-16)8-14-9-13(11(2)3)6-7-15(14)17-4/h6-7,9,11-12H,5,8H2,1-4H3
InChIKeySXUAZPBUIGHTAL-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.91
Rot. Bonds5

About 2-[(2-methoxy-5-propan-2-ylphenyl)methyl]butanenitrile

2-[(2-methoxy-5-propan-2-ylphenyl)methyl]butanenitrile (PubChem CID 116931504) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-[(2-methoxy-5-propan-2-ylphenyl)methyl]butanenitrile.

Molecular Properties

Compound Name2-[(2-methoxy-5-propan-2-ylphenyl)methyl]butanenitrile
PubChem CID116931504
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name2-[(2-methoxy-5-propan-2-ylphenyl)methyl]butanenitrile
SMILESCCC(C#N)Cc1cc(C(C)C)ccc1OC
InChIInChI=1S/C15H21NO/c1-5-12(10-16)8-14-9-13(11(2)3)6-7-15(14)17-4/h6-7,9,11-12H,5,8H2,1-4H3
InChIKeySXUAZPBUIGHTAL-UHFFFAOYSA-N
XLogP3.91
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-methoxy-5-propan-2-ylphenyl)methyl]butan-1-ol
CID 116930752
2-[(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile
CID 116931503
2-[(3-ethyl-4-methoxyphenyl)methyl]butanenitrile
CID 116931524
2-amino-3-(2-methoxy-4-propan-2-ylphenyl)propanenitrile
CID 116851139
1-(2-methoxy-5-propan-2-ylphenyl)-N,3-dimethylbutan-2-amine
CID 112513404
2-(2-methoxy-5-propan-2-ylphenyl)ethyl-methylcyanamide
CID 117043469
2-[(2,5-dimethoxyphenyl)methyl]-3-hydroxypropanenitrile
CID 82350267
2-(hydroxymethyl)-3-(2-methoxy-5-methylphenyl)propanenitrile
CID 63215318
1-(2-methoxy-5-pentan-3-ylphenyl)propan-2-amine
CID 117343720
2-methoxy-4-propan-2-ylbenzonitrile
CID 82490541
2-ethoxy-1-methoxy-4-propan-2-ylbenzene
CID 22087689
ethane;1-ethyl-2-methoxy-4-propan-2-ylbenzene
CID 166091157

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-5-propan-2-ylphenyl)methyl]butanenitrile?
The IUPAC name of 2-[(2-methoxy-5-propan-2-ylphenyl)methyl]butanenitrile (CID 116931504) is 2-[(2-methoxy-5-propan-2-ylphenyl)methyl]butanenitrile.
What is the SMILES notation for 2-[(2-methoxy-5-propan-2-ylphenyl)methyl]butanenitrile?
The canonical SMILES for 2-[(2-methoxy-5-propan-2-ylphenyl)methyl]butanenitrile is CCC(C#N)Cc1cc(C(C)C)ccc1OC.
What is the InChIKey of 2-[(2-methoxy-5-propan-2-ylphenyl)methyl]butanenitrile?
The InChIKey is SXUAZPBUIGHTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-5-12(10-16)8-14-9-13(11(2)3)6-7-15(14)17-4/h6-7,9,11-12H,5,8H2,1-4H3.
What are the key properties of 2-[(2-methoxy-5-propan-2-ylphenyl)methyl]butanenitrile?
2-[(2-methoxy-5-propan-2-ylphenyl)methyl]butanenitrile has a molecular weight of 231.34 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-5-propan-2-ylphenyl)methyl]butanenitrile is sourced from PubChem (CID 116931504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).