3-tert-butyl-5-methylbenzamide

C12H17NO — CID 59479391

IUPAC3-tert-butyl-5-methylbenzamide
SMILESCc1cc(C(N)=O)cc(C(C)(C)C)c1
InChIInChI=1S/C12H17NO/c1-8-5-9(11(13)14)7-10(6-8)12(2,3)4/h5-7H,1-4H3,(H2,13,14)
InChIKeyKVFMVKMRHIVGPM-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.39
Rot. Bonds1

About 3-tert-butyl-5-methylbenzamide

3-tert-butyl-5-methylbenzamide (PubChem CID 59479391) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 3-tert-butyl-5-methylbenzamide.

Molecular Properties

Compound Name3-tert-butyl-5-methylbenzamide
PubChem CID59479391
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name3-tert-butyl-5-methylbenzamide
SMILESCc1cc(C(N)=O)cc(C(C)(C)C)c1
InChIInChI=1S/C12H17NO/c1-8-5-9(11(13)14)7-10(6-8)12(2,3)4/h5-7H,1-4H3,(H2,13,14)
InChIKeyKVFMVKMRHIVGPM-UHFFFAOYSA-N
XLogP2.39
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-methyl-5-(trifluoromethyl)benzamide
CID 2775571
3-tert-butyl-5-(trifluoromethyl)benzamide
CID 176746545
3-methyl-5-methylsulfonylbenzamide
CID 58154492
3-bromo-5-methylbenzamide;3-bromo-5-methylbenzoic acid
CID 159591173
5-tert-butylpyridine-3-carboxamide
CID 59788901
3-(2-iodopropan-2-yl)-5-methylbenzoic acid
CID 142110478
3-tert-butyl-5-methyl-N-(2-methylpropyl)benzamide
CID 90164942
3-amino-1-(3,5-dimethylphenyl)-2,2,3-trimethylbutan-1-one
CID 116573501
5-tert-butylbenzene-1,3-dicarboxylic acid
CID 159495338
3-tert-butyl-4-hydroxy-5-methylbenzamide
CID 139649291
5-methyl-3-N-propan-2-ylbenzene-1,3-dicarboxamide
CID 21084966
3-(2-cyanopropan-2-yl)-5-methylbenzoic acid
CID 19349401

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-methylbenzamide?
The IUPAC name of 3-tert-butyl-5-methylbenzamide (CID 59479391) is 3-tert-butyl-5-methylbenzamide.
What is the SMILES notation for 3-tert-butyl-5-methylbenzamide?
The canonical SMILES for 3-tert-butyl-5-methylbenzamide is Cc1cc(C(N)=O)cc(C(C)(C)C)c1.
What is the InChIKey of 3-tert-butyl-5-methylbenzamide?
The InChIKey is KVFMVKMRHIVGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-8-5-9(11(13)14)7-10(6-8)12(2,3)4/h5-7H,1-4H3,(H2,13,14).
What are the key properties of 3-tert-butyl-5-methylbenzamide?
3-tert-butyl-5-methylbenzamide has a molecular weight of 191.27 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-methylbenzamide is sourced from PubChem (CID 59479391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).