4-tert-butyl-N-(cyanomethyl)-2,6-dimethylbenzamide

C15H20N2O — CID 82478635

IUPAC4-tert-butyl-N-(cyanomethyl)-2,6-dimethylbenzamide
SMILESCc1cc(C(C)(C)C)cc(C)c1C(=O)NCC#N
InChIInChI=1S/C15H20N2O/c1-10-8-12(15(3,4)5)9-11(2)13(10)14(18)17-7-6-16/h8-9H,7H2,1-5H3,(H,17,18)
InChIKeyQHOBORHSCWZCEM-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.85
Rot. Bonds2

About 4-tert-butyl-N-(cyanomethyl)-2,6-dimethylbenzamide

4-tert-butyl-N-(cyanomethyl)-2,6-dimethylbenzamide (PubChem CID 82478635) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 4-tert-butyl-N-(cyanomethyl)-2,6-dimethylbenzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(cyanomethyl)-2,6-dimethylbenzamide
PubChem CID82478635
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name4-tert-butyl-N-(cyanomethyl)-2,6-dimethylbenzamide
SMILESCc1cc(C(C)(C)C)cc(C)c1C(=O)NCC#N
InChIInChI=1S/C15H20N2O/c1-10-8-12(15(3,4)5)9-11(2)13(10)14(18)17-7-6-16/h8-9H,7H2,1-5H3,(H,17,18)
InChIKeyQHOBORHSCWZCEM-UHFFFAOYSA-N
XLogP2.85
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-(cyanomethyl)-2-methylbenzamide
CID 82474476
N-(cyanomethyl)-2,3,5,6-tetramethylbenzamide
CID 82471529
4-tert-butyl-2,6-dimethylbenzoyl cyanide
CID 116918980
4-tert-butyl-N-(3-hydroxypropyl)-2,6-dimethylbenzamide
CID 96666562
2-(4-tert-butyl-2-methylphenyl)-N-(cyanomethyl)acetamide
CID 82478649
N-(2-cyanoethyl)-2,4,6-trimethylbenzamide
CID 62666565
5-tert-butyl-N-(cyanomethyl)-4-methoxy-2-methylbenzamide
CID 82484656
2-chloro-N-(cyanomethyl)-4-methylthiophene-3-carboxamide
CID 130610634
N-(cyanomethyl)-3-methylfuran-2-carboxamide
CID 60893946
2-amino-1-(4-tert-butyl-2,6-dimethylphenyl)ethanone
CID 10082173
2-amino-5-chloro-N-(cyanomethyl)-3-methylbenzamide
CID 150816609
N-(diethylaminomethyl)-2,6-dimethyl-4-(2-methylbutan-2-yl)benzamide
CID 71038606

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(cyanomethyl)-2,6-dimethylbenzamide?
The IUPAC name of 4-tert-butyl-N-(cyanomethyl)-2,6-dimethylbenzamide (CID 82478635) is 4-tert-butyl-N-(cyanomethyl)-2,6-dimethylbenzamide.
What is the SMILES notation for 4-tert-butyl-N-(cyanomethyl)-2,6-dimethylbenzamide?
The canonical SMILES for 4-tert-butyl-N-(cyanomethyl)-2,6-dimethylbenzamide is Cc1cc(C(C)(C)C)cc(C)c1C(=O)NCC#N.
What is the InChIKey of 4-tert-butyl-N-(cyanomethyl)-2,6-dimethylbenzamide?
The InChIKey is QHOBORHSCWZCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-10-8-12(15(3,4)5)9-11(2)13(10)14(18)17-7-6-16/h8-9H,7H2,1-5H3,(H,17,18).
What are the key properties of 4-tert-butyl-N-(cyanomethyl)-2,6-dimethylbenzamide?
4-tert-butyl-N-(cyanomethyl)-2,6-dimethylbenzamide has a molecular weight of 244.34 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(cyanomethyl)-2,6-dimethylbenzamide is sourced from PubChem (CID 82478635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).