2-(4-tert-butyl-2-methylphenyl)-N-(cyanomethyl)acetamide

C15H20N2O — CID 82478649

IUPAC2-(4-tert-butyl-2-methylphenyl)-N-(cyanomethyl)acetamide
SMILESCc1cc(C(C)(C)C)ccc1CC(=O)NCC#N
InChIInChI=1S/C15H20N2O/c1-11-9-13(15(2,3)4)6-5-12(11)10-14(18)17-8-7-16/h5-6,9H,8,10H2,1-4H3,(H,17,18)
InChIKeyCWBIFSLJLJYSSE-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.47
Rot. Bonds3

About 2-(4-tert-butyl-2-methylphenyl)-N-(cyanomethyl)acetamide

2-(4-tert-butyl-2-methylphenyl)-N-(cyanomethyl)acetamide (PubChem CID 82478649) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-methylphenyl)-N-(cyanomethyl)acetamide.

Molecular Properties

Compound Name2-(4-tert-butyl-2-methylphenyl)-N-(cyanomethyl)acetamide
PubChem CID82478649
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name2-(4-tert-butyl-2-methylphenyl)-N-(cyanomethyl)acetamide
SMILESCc1cc(C(C)(C)C)ccc1CC(=O)NCC#N
InChIInChI=1S/C15H20N2O/c1-11-9-13(15(2,3)4)6-5-12(11)10-14(18)17-8-7-16/h5-6,9H,8,10H2,1-4H3,(H,17,18)
InChIKeyCWBIFSLJLJYSSE-UHFFFAOYSA-N
XLogP2.47
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.47
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
4-tert-butyl-N-(cyanomethyl)-2,6-dimethylbenzamide
CID 82478635
N-[(4-tert-butyl-2-methylphenyl)methyl]-2-chloroacetamide
CID 115162010
N-[2-(4-tert-butyl-2-methylphenyl)ethyl]-1-cyanoformamide
CID 115172539
2-cyano-N-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]acetamide
CID 99830862
N-[(4-tert-butyl-2-methylphenyl)methyl]-4-hydroxybutanamide
CID 115163000
2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]acetonitrile
CID 115131196
N-[2-(4-tert-butyl-2-methylphenyl)ethyl]-2-hydroxyacetamide
CID 115140102
2-(5-chloro-4-methoxy-2-methylphenyl)-N-(cyanomethyl)acetamide
CID 82481590
2-(2-chloro-4-fluorophenyl)-N-(cyanomethyl)acetamide
CID 126773085
N-(cyanomethyl)-2-(2,4-dimethoxyphenyl)acetamide
CID 96660716
2-amino-N-[(4-tert-butyl-2-methylphenyl)methyl]propanamide
CID 115152398

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2-methylphenyl)-N-(cyanomethyl)acetamide?
The IUPAC name of 2-(4-tert-butyl-2-methylphenyl)-N-(cyanomethyl)acetamide (CID 82478649) is 2-(4-tert-butyl-2-methylphenyl)-N-(cyanomethyl)acetamide.
What is the SMILES notation for 2-(4-tert-butyl-2-methylphenyl)-N-(cyanomethyl)acetamide?
The canonical SMILES for 2-(4-tert-butyl-2-methylphenyl)-N-(cyanomethyl)acetamide is Cc1cc(C(C)(C)C)ccc1CC(=O)NCC#N.
What is the InChIKey of 2-(4-tert-butyl-2-methylphenyl)-N-(cyanomethyl)acetamide?
The InChIKey is CWBIFSLJLJYSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-11-9-13(15(2,3)4)6-5-12(11)10-14(18)17-8-7-16/h5-6,9H,8,10H2,1-4H3,(H,17,18).
What are the key properties of 2-(4-tert-butyl-2-methylphenyl)-N-(cyanomethyl)acetamide?
2-(4-tert-butyl-2-methylphenyl)-N-(cyanomethyl)acetamide has a molecular weight of 244.34 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-2-methylphenyl)-N-(cyanomethyl)acetamide is sourced from PubChem (CID 82478649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).