N-[2-(4-tert-butyl-2-methylphenyl)ethyl]-1-cyanoformamide

C15H20N2O — CID 115172539

IUPACN-[2-(4-tert-butyl-2-methylphenyl)ethyl]-1-cyanoformamide
SMILESCc1cc(C(C)(C)C)ccc1CCNC(=O)C#N
InChIInChI=1S/C15H20N2O/c1-11-9-13(15(2,3)4)6-5-12(11)7-8-17-14(18)10-16/h5-6,9H,7-8H2,1-4H3,(H,17,18)
InChIKeyLOKUTZHFJUYNOE-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.47
Rot. Bonds3

About N-[2-(4-tert-butyl-2-methylphenyl)ethyl]-1-cyanoformamide

N-[2-(4-tert-butyl-2-methylphenyl)ethyl]-1-cyanoformamide (PubChem CID 115172539) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is N-[2-(4-tert-butyl-2-methylphenyl)ethyl]-1-cyanoformamide.

Molecular Properties

Compound NameN-[2-(4-tert-butyl-2-methylphenyl)ethyl]-1-cyanoformamide
PubChem CID115172539
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC NameN-[2-(4-tert-butyl-2-methylphenyl)ethyl]-1-cyanoformamide
SMILESCc1cc(C(C)(C)C)ccc1CCNC(=O)C#N
InChIInChI=1S/C15H20N2O/c1-11-9-13(15(2,3)4)6-5-12(11)7-8-17-14(18)10-16/h5-6,9H,7-8H2,1-4H3,(H,17,18)
InChIKeyLOKUTZHFJUYNOE-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': 'acyl_cyanide', 'substructure': 'N/A'}

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Related Compounds

2-(4-tert-butyl-2-methylphenyl)ethylcarbamothioic S-acid
CID 115170312
N-[2-(4-tert-butyl-2-methylphenyl)ethyl]-2-hydroxyacetamide
CID 115140102
2-amino-N-[2-(4-tert-butyl-2-methylphenyl)ethyl]propanamide
CID 115152518
2-(4-tert-butyl-2-methylphenyl)-N-(cyanomethyl)acetamide
CID 82478649
N-[(4-tert-butyl-2-methylphenyl)methyl]-1-cyano-N-methylformamide
CID 115172381
1-cyano-N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide
CID 115172520
N-(4-tert-butyl-2-methylphenyl)-1-cyanoformamide
CID 115171897
4-(4-tert-butyl-2-methylphenyl)butanoic acid
CID 82496433
N-[(4-tert-butyl-2-methylphenyl)methyl]-2-chloroacetamide
CID 115162010
1-cyano-N-[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]formamide
CID 115172758
1-cyano-N-[2-(2,4-dimethoxy-3-methylphenyl)ethyl]formamide
CID 115172516
2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]acetonitrile
CID 115131196

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butyl-2-methylphenyl)ethyl]-1-cyanoformamide?
The IUPAC name of N-[2-(4-tert-butyl-2-methylphenyl)ethyl]-1-cyanoformamide (CID 115172539) is N-[2-(4-tert-butyl-2-methylphenyl)ethyl]-1-cyanoformamide.
What is the SMILES notation for N-[2-(4-tert-butyl-2-methylphenyl)ethyl]-1-cyanoformamide?
The canonical SMILES for N-[2-(4-tert-butyl-2-methylphenyl)ethyl]-1-cyanoformamide is Cc1cc(C(C)(C)C)ccc1CCNC(=O)C#N.
What is the InChIKey of N-[2-(4-tert-butyl-2-methylphenyl)ethyl]-1-cyanoformamide?
The InChIKey is LOKUTZHFJUYNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-11-9-13(15(2,3)4)6-5-12(11)7-8-17-14(18)10-16/h5-6,9H,7-8H2,1-4H3,(H,17,18).
What are the key properties of N-[2-(4-tert-butyl-2-methylphenyl)ethyl]-1-cyanoformamide?
N-[2-(4-tert-butyl-2-methylphenyl)ethyl]-1-cyanoformamide 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 N-[2-(4-tert-butyl-2-methylphenyl)ethyl]-1-cyanoformamide is sourced from PubChem (CID 115172539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).