N-tert-butyl-4-methylbenzamide

C12H17NO — CID 576940

IUPACN-tert-butyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C12H17NO/c1-9-5-7-10(8-6-9)11(14)13-12(2,3)4/h5-8H,1-4H3,(H,13,14)
InChIKeyBHVOUXZTZXPBQA-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.52
Rot. Bonds1

About N-tert-butyl-4-methylbenzamide

N-tert-butyl-4-methylbenzamide (PubChem CID 576940) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is N-tert-butyl-4-methylbenzamide.

Molecular Properties

Compound NameN-tert-butyl-4-methylbenzamide
PubChem CID576940
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC NameN-tert-butyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C12H17NO/c1-9-5-7-10(8-6-9)11(14)13-12(2,3)4/h5-8H,1-4H3,(H,13,14)
InChIKeyBHVOUXZTZXPBQA-UHFFFAOYSA-N
XLogP2.52
TPSA29.10 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 ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-methylbenzamide?
The IUPAC name of N-tert-butyl-4-methylbenzamide (CID 576940) is N-tert-butyl-4-methylbenzamide.
What is the SMILES notation for N-tert-butyl-4-methylbenzamide?
The canonical SMILES for N-tert-butyl-4-methylbenzamide is Cc1ccc(C(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-4-methylbenzamide?
The InChIKey is BHVOUXZTZXPBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-9-5-7-10(8-6-9)11(14)13-12(2,3)4/h5-8H,1-4H3,(H,13,14).
What are the key properties of N-tert-butyl-4-methylbenzamide?
N-tert-butyl-4-methylbenzamide has a molecular weight of 191.27 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-methylbenzamide is sourced from PubChem (CID 576940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).