[2-(cyanomethyl)phenyl]methyl 2,2-dimethylpropanoate

C14H17NO2 — CID 165346081

IUPAC[2-(cyanomethyl)phenyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1ccccc1CC#N
InChIInChI=1S/C14H17NO2/c1-14(2,3)13(16)17-10-12-7-5-4-6-11(12)8-9-15/h4-7H,8,10H2,1-3H3
InChIKeyFGLVJRVGNXQVBE-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.84
Rot. Bonds3

About [2-(cyanomethyl)phenyl]methyl 2,2-dimethylpropanoate

[2-(cyanomethyl)phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 165346081) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is [2-(cyanomethyl)phenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-(cyanomethyl)phenyl]methyl 2,2-dimethylpropanoate
PubChem CID165346081
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name[2-(cyanomethyl)phenyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1ccccc1CC#N
InChIInChI=1S/C14H17NO2/c1-14(2,3)13(16)17-10-12-7-5-4-6-11(12)8-9-15/h4-7H,8,10H2,1-3H3
InChIKeyFGLVJRVGNXQVBE-UHFFFAOYSA-N
XLogP2.84
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-phenylphenyl)methyl 2,2-dimethylpropanoate
CID 143507631
[2-(2,3-dimethylbutyl)phenyl]methyl 2,2-dimethylpropanoate
CID 134232903
(2-formylphenyl)methyl 2,2-dimethylpropanoate
CID 10560870
[2-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate
CID 102335909
(3-hydroxynaphthalen-2-yl)methyl 2,2-dimethylpropanoate
CID 11276917
[4-bromo-3-(cyanomethyl)phenyl] 2,2-dimethylpropanoate
CID 53232327
(2-bromophenyl)methyl 3-amino-2-hydroxy-2-methylpropanoate
CID 82823326
[2-(cyanomethyl)phenyl] ethyl carbonate
CID 165430803
[2-(carbamoyloxymethyl)phenyl]methyl carbamate
CID 23175354
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
2-[2-[(4-butoxyphenoxy)methyl]phenyl]acetonitrile
CID 19050198
3-O-benzyl 1-O-(2,2-dimethylpropanoyl) 2-amino-2-methylpropanedioate
CID 151857946

Frequently Asked Questions

What is the IUPAC name of [2-(cyanomethyl)phenyl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [2-(cyanomethyl)phenyl]methyl 2,2-dimethylpropanoate (CID 165346081) is [2-(cyanomethyl)phenyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2-(cyanomethyl)phenyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [2-(cyanomethyl)phenyl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCc1ccccc1CC#N.
What is the InChIKey of [2-(cyanomethyl)phenyl]methyl 2,2-dimethylpropanoate?
The InChIKey is FGLVJRVGNXQVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-14(2,3)13(16)17-10-12-7-5-4-6-11(12)8-9-15/h4-7H,8,10H2,1-3H3.
What are the key properties of [2-(cyanomethyl)phenyl]methyl 2,2-dimethylpropanoate?
[2-(cyanomethyl)phenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 231.29 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyanomethyl)phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 165346081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).