N-[(4-tert-butyl-2-methylphenyl)methyl]-1-cyano-N-methylformamide

C15H20N2O — CID 115172381

IUPACN-[(4-tert-butyl-2-methylphenyl)methyl]-1-cyano-N-methylformamide
SMILESCc1cc(C(C)(C)C)ccc1CN(C)C(=O)C#N
InChIInChI=1S/C15H20N2O/c1-11-8-13(15(2,3)4)7-6-12(11)10-17(5)14(18)9-16/h6-8H,10H2,1-5H3
InChIKeyNNOWPEXIRBACOT-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.77
Rot. Bonds2

About N-[(4-tert-butyl-2-methylphenyl)methyl]-1-cyano-N-methylformamide

N-[(4-tert-butyl-2-methylphenyl)methyl]-1-cyano-N-methylformamide (PubChem CID 115172381) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is N-[(4-tert-butyl-2-methylphenyl)methyl]-1-cyano-N-methylformamide.

Molecular Properties

Compound NameN-[(4-tert-butyl-2-methylphenyl)methyl]-1-cyano-N-methylformamide
PubChem CID115172381
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC NameN-[(4-tert-butyl-2-methylphenyl)methyl]-1-cyano-N-methylformamide
SMILESCc1cc(C(C)(C)C)ccc1CN(C)C(=O)C#N
InChIInChI=1S/C15H20N2O/c1-11-8-13(15(2,3)4)7-6-12(11)10-17(5)14(18)9-16/h6-8H,10H2,1-5H3
InChIKeyNNOWPEXIRBACOT-UHFFFAOYSA-N
XLogP2.77
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-tert-butylphenyl)methyl]-1-cyano-N-methylformamide
CID 115172283
N'-[(4-tert-butyl-2-methylphenyl)methyl]-N'-methyloxamide
CID 115192000
N-[(4-tert-butyl-2-methylphenyl)methyl]-N-methyl-2-(methylamino)acetamide
CID 115151986
2-[(4-tert-butyl-2-methylphenyl)methyl-methylamino]acetonitrile
CID 115131135
N-[2-(4-tert-butyl-2-methylphenyl)ethyl]-1-cyanoformamide
CID 115172539
(5-tert-butyl-2-methylphenyl)methyl-methylcarbamothioic S-acid
CID 115170095
2-(4-tert-butyl-2-methylphenyl)-N-(cyanomethyl)acetamide
CID 82478649
N-[(5-tert-butyl-2-methylphenyl)methyl]-3-hydroxy-N-methylpropanamide
CID 115139147
4-(4-tert-butyl-2-methylphenyl)butanoic acid
CID 82496433
1-N-[(4-tert-butyl-2-methylphenyl)methyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115136058
N'-[(4-tert-butyl-2-methylphenyl)methyl]-N-ethyl-N'-methylethane-1,2-diamine
CID 115205937
N-(4-tert-butyl-2-methylphenyl)-2-cyano-N-methylacetamide
CID 115173025

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butyl-2-methylphenyl)methyl]-1-cyano-N-methylformamide?
The IUPAC name of N-[(4-tert-butyl-2-methylphenyl)methyl]-1-cyano-N-methylformamide (CID 115172381) is N-[(4-tert-butyl-2-methylphenyl)methyl]-1-cyano-N-methylformamide.
What is the SMILES notation for N-[(4-tert-butyl-2-methylphenyl)methyl]-1-cyano-N-methylformamide?
The canonical SMILES for N-[(4-tert-butyl-2-methylphenyl)methyl]-1-cyano-N-methylformamide is Cc1cc(C(C)(C)C)ccc1CN(C)C(=O)C#N.
What is the InChIKey of N-[(4-tert-butyl-2-methylphenyl)methyl]-1-cyano-N-methylformamide?
The InChIKey is NNOWPEXIRBACOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-11-8-13(15(2,3)4)7-6-12(11)10-17(5)14(18)9-16/h6-8H,10H2,1-5H3.
What are the key properties of N-[(4-tert-butyl-2-methylphenyl)methyl]-1-cyano-N-methylformamide?
N-[(4-tert-butyl-2-methylphenyl)methyl]-1-cyano-N-methylformamide has a molecular weight of 244.34 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butyl-2-methylphenyl)methyl]-1-cyano-N-methylformamide is sourced from PubChem (CID 115172381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).