N-[(4-tert-butylphenyl)methyl]-1-cyano-N-methylformamide

C14H18N2O — CID 115172283

IUPACN-[(4-tert-butylphenyl)methyl]-1-cyano-N-methylformamide
SMILESCN(Cc1ccc(C(C)(C)C)cc1)C(=O)C#N
InChIInChI=1S/C14H18N2O/c1-14(2,3)12-7-5-11(6-8-12)10-16(4)13(17)9-15/h5-8H,10H2,1-4H3
InChIKeyFDLYUQXPORJNRM-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.47
Rot. Bonds2

About N-[(4-tert-butylphenyl)methyl]-1-cyano-N-methylformamide

N-[(4-tert-butylphenyl)methyl]-1-cyano-N-methylformamide (PubChem CID 115172283) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-1-cyano-N-methylformamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-1-cyano-N-methylformamide
PubChem CID115172283
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC NameN-[(4-tert-butylphenyl)methyl]-1-cyano-N-methylformamide
SMILESCN(Cc1ccc(C(C)(C)C)cc1)C(=O)C#N
InChIInChI=1S/C14H18N2O/c1-14(2,3)12-7-5-11(6-8-12)10-16(4)13(17)9-15/h5-8H,10H2,1-4H3
InChIKeyFDLYUQXPORJNRM-UHFFFAOYSA-N
XLogP2.47
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.47
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]-3-cyano-N-methylpropanamide
CID 94692251
N-[(4-tert-butyl-2-methylphenyl)methyl]-1-cyano-N-methylformamide
CID 115172381
1-[(4-tert-butylphenyl)methyl]-1,3-dimethylurea
CID 47127305
N'-[(4-tert-butylphenyl)methyl]-N'-methyloxamide
CID 115191922
N-[(4-tert-butylphenyl)methyl]-2,2,2-trifluoro-N-methylacetamide
CID 62734869
1-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylformamide
CID 115172325
3-(4-tert-butylphenyl)-N-[(4-cyanophenyl)methyl]-N-methylpropanamide
CID 39859716
3-amino-N-[(4-tert-butylphenyl)methyl]-N,3-dimethylbutanamide
CID 64685652
4-tert-butyl-N-[(4-chlorophenyl)methyl]-N-methylbenzamide
CID 99955818
(2R)-2-amino-N-[(4-tert-butylphenyl)methyl]-N-methylpentanamide
CID 103793940
2-amino-N-[(4-tert-butylphenyl)methyl]-N,4-dimethylpentanamide
CID 60936758
N-[2-[(4-tert-butylphenyl)methyl-methylamino]-2-oxoethyl]-N-methylbenzamide
CID 43056971

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-1-cyano-N-methylformamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-1-cyano-N-methylformamide (CID 115172283) is N-[(4-tert-butylphenyl)methyl]-1-cyano-N-methylformamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-1-cyano-N-methylformamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-1-cyano-N-methylformamide is CN(Cc1ccc(C(C)(C)C)cc1)C(=O)C#N.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-1-cyano-N-methylformamide?
The InChIKey is FDLYUQXPORJNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-14(2,3)12-7-5-11(6-8-12)10-16(4)13(17)9-15/h5-8H,10H2,1-4H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-1-cyano-N-methylformamide?
N-[(4-tert-butylphenyl)methyl]-1-cyano-N-methylformamide has a molecular weight of 230.31 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-1-cyano-N-methylformamide is sourced from PubChem (CID 115172283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).