4-tert-butyl-N-(cyanomethyl)-2-methylbenzamide

C14H18N2O — CID 82474476

IUPAC4-tert-butyl-N-(cyanomethyl)-2-methylbenzamide
SMILESCc1cc(C(C)(C)C)ccc1C(=O)NCC#N
InChIInChI=1S/C14H18N2O/c1-10-9-11(14(2,3)4)5-6-12(10)13(17)16-8-7-15/h5-6,9H,8H2,1-4H3,(H,16,17)
InChIKeyQPYFIDOKNIUSQR-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.55
Rot. Bonds2

About 4-tert-butyl-N-(cyanomethyl)-2-methylbenzamide

4-tert-butyl-N-(cyanomethyl)-2-methylbenzamide (PubChem CID 82474476) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 4-tert-butyl-N-(cyanomethyl)-2-methylbenzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(cyanomethyl)-2-methylbenzamide
PubChem CID82474476
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name4-tert-butyl-N-(cyanomethyl)-2-methylbenzamide
SMILESCc1cc(C(C)(C)C)ccc1C(=O)NCC#N
InChIInChI=1S/C14H18N2O/c1-10-9-11(14(2,3)4)5-6-12(10)13(17)16-8-7-15/h5-6,9H,8H2,1-4H3,(H,16,17)
InChIKeyQPYFIDOKNIUSQR-UHFFFAOYSA-N
XLogP2.55
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.55
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

2-(4-tert-butyl-2-methylphenyl)-N-(cyanomethyl)acetamide
CID 82478649
4-tert-butyl-N-(cyanomethyl)-2,6-dimethylbenzamide
CID 82478635
5-tert-butyl-N-(cyanomethyl)-4-methoxy-2-methylbenzamide
CID 82484656
4-bromo-N-(2-cyano-2-methylpropyl)-2-methylbenzamide
CID 113372737
N-(cyanomethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 82475079
1-(4-tert-butyl-2-methylphenyl)-2-(methylamino)ethanone
CID 82493915
N-(cyanomethyl)-4-methoxy-2,3-dimethylbenzamide
CID 82472071
1-(4-tert-butyl-2-methylphenyl)ethanone;methane
CID 161237791
1-(4-tert-butyl-2-methylphenyl)-3,3-dimethylbutan-1-one
CID 82498362
N-(cyanomethyl)-2,3,5,6-tetramethylbenzamide
CID 82471529
N-(cyanomethyl)-2-methyl-1H-pyrrole-3-carboxamide
CID 130645768
N-(cyanomethyl)-2,5-dihydroxybenzamide
CID 103892329

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(cyanomethyl)-2-methylbenzamide?
The IUPAC name of 4-tert-butyl-N-(cyanomethyl)-2-methylbenzamide (CID 82474476) is 4-tert-butyl-N-(cyanomethyl)-2-methylbenzamide.
What is the SMILES notation for 4-tert-butyl-N-(cyanomethyl)-2-methylbenzamide?
The canonical SMILES for 4-tert-butyl-N-(cyanomethyl)-2-methylbenzamide is Cc1cc(C(C)(C)C)ccc1C(=O)NCC#N.
What is the InChIKey of 4-tert-butyl-N-(cyanomethyl)-2-methylbenzamide?
The InChIKey is QPYFIDOKNIUSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-10-9-11(14(2,3)4)5-6-12(10)13(17)16-8-7-15/h5-6,9H,8H2,1-4H3,(H,16,17).
What are the key properties of 4-tert-butyl-N-(cyanomethyl)-2-methylbenzamide?
4-tert-butyl-N-(cyanomethyl)-2-methylbenzamide has a molecular weight of 230.31 g/mol, XLogP of 2.55, 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-methylbenzamide is sourced from PubChem (CID 82474476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).