4-tert-butyl-N-(cyanomethyl)cyclohexane-1-carboxamide

C13H22N2O — CID 62400506

IUPAC4-tert-butyl-N-(cyanomethyl)cyclohexane-1-carboxamide
SMILESCC(C)(C)C1CCC(C(=O)NCC#N)CC1
InChIInChI=1S/C13H22N2O/c1-13(2,3)11-6-4-10(5-7-11)12(16)15-9-8-14/h10-11H,4-7,9H2,1-3H3,(H,15,16)
InChIKeyBRDCHFQKZFOMKB-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.48
Rot. Bonds2

About 4-tert-butyl-N-(cyanomethyl)cyclohexane-1-carboxamide

4-tert-butyl-N-(cyanomethyl)cyclohexane-1-carboxamide (PubChem CID 62400506) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 4-tert-butyl-N-(cyanomethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-(cyanomethyl)cyclohexane-1-carboxamide
PubChem CID62400506
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name4-tert-butyl-N-(cyanomethyl)cyclohexane-1-carboxamide
SMILESCC(C)(C)C1CCC(C(=O)NCC#N)CC1
InChIInChI=1S/C13H22N2O/c1-13(2,3)11-6-4-10(5-7-11)12(16)15-9-8-14/h10-11H,4-7,9H2,1-3H3,(H,15,16)
InChIKeyBRDCHFQKZFOMKB-UHFFFAOYSA-N
XLogP2.48
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.48
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-[(2S)-2-hydroxypropyl]cyclohexane-1-carboxamide
CID 83030657
N-(cyanomethyl)-4-oxocyclohexane-1-carboxamide
CID 130606500
methyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-hydroxypropanoate
CID 103958175
3-amino-N-(cyanomethyl)cyclopentane-1-carboxamide
CID 66009213
N-[2-[(4-tert-butylcyclohexyl)methylamino]ethyl]cyclopropanecarboxamide
CID 115647673
4-tert-butyl-N-(2-cyclopropyl-2-hydroxyethyl)cyclohexane-1-carboxamide
CID 63298695
4-tert-butyl-N-(2-hydroxy-3-methylbutyl)cyclohexane-1-carboxamide
CID 115744551
3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-methylpropanoic acid
CID 62674977
4-tert-butyl-N-(3-chloro-2-methylpropyl)cyclohexane-1-carboxamide
CID 114302699
N-[(3-aminocyclopentyl)methyl]-4-tert-butylcyclohexane-1-carboxamide
CID 106121672
4-tert-butyl-N-[[2-(chloromethyl)cyclopentyl]methyl]cyclohexane-1-carboxamide
CID 114306766
N-[(2-bromocyclopentyl)methyl]-4-tert-butylcyclohexane-1-carboxamide
CID 114313834

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(cyanomethyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-tert-butyl-N-(cyanomethyl)cyclohexane-1-carboxamide (CID 62400506) is 4-tert-butyl-N-(cyanomethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-(cyanomethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-tert-butyl-N-(cyanomethyl)cyclohexane-1-carboxamide is CC(C)(C)C1CCC(C(=O)NCC#N)CC1.
What is the InChIKey of 4-tert-butyl-N-(cyanomethyl)cyclohexane-1-carboxamide?
The InChIKey is BRDCHFQKZFOMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-13(2,3)11-6-4-10(5-7-11)12(16)15-9-8-14/h10-11H,4-7,9H2,1-3H3,(H,15,16).
What are the key properties of 4-tert-butyl-N-(cyanomethyl)cyclohexane-1-carboxamide?
4-tert-butyl-N-(cyanomethyl)cyclohexane-1-carboxamide has a molecular weight of 222.33 g/mol, XLogP of 2.48, 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)cyclohexane-1-carboxamide is sourced from PubChem (CID 62400506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).