N-(cyanomethyl)-3,3-dimethyl-2-propan-2-ylbutanamide

C11H20N2O — CID 58124225

IUPACN-(cyanomethyl)-3,3-dimethyl-2-propan-2-ylbutanamide
SMILESCC(C)C(C(=O)NCC#N)C(C)(C)C
InChIInChI=1S/C11H20N2O/c1-8(2)9(11(3,4)5)10(14)13-7-6-12/h8-9H,7H2,1-5H3,(H,13,14)
InChIKeyRVWCGGXNEWERSM-UHFFFAOYSA-N
MW196.29 g/mol
LogP1.94
Rot. Bonds3

About N-(cyanomethyl)-3,3-dimethyl-2-propan-2-ylbutanamide

N-(cyanomethyl)-3,3-dimethyl-2-propan-2-ylbutanamide (PubChem CID 58124225) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is N-(cyanomethyl)-3,3-dimethyl-2-propan-2-ylbutanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3,3-dimethyl-2-propan-2-ylbutanamide
PubChem CID58124225
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC NameN-(cyanomethyl)-3,3-dimethyl-2-propan-2-ylbutanamide
SMILESCC(C)C(C(=O)NCC#N)C(C)(C)C
InChIInChI=1S/C11H20N2O/c1-8(2)9(11(3,4)5)10(14)13-7-6-12/h8-9H,7H2,1-5H3,(H,13,14)
InChIKeyRVWCGGXNEWERSM-UHFFFAOYSA-N
XLogP1.94
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3,3-dimethyl-2-propan-2-ylbutanamide?
The IUPAC name of N-(cyanomethyl)-3,3-dimethyl-2-propan-2-ylbutanamide (CID 58124225) is N-(cyanomethyl)-3,3-dimethyl-2-propan-2-ylbutanamide.
What is the SMILES notation for N-(cyanomethyl)-3,3-dimethyl-2-propan-2-ylbutanamide?
The canonical SMILES for N-(cyanomethyl)-3,3-dimethyl-2-propan-2-ylbutanamide is CC(C)C(C(=O)NCC#N)C(C)(C)C.
What is the InChIKey of N-(cyanomethyl)-3,3-dimethyl-2-propan-2-ylbutanamide?
The InChIKey is RVWCGGXNEWERSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-8(2)9(11(3,4)5)10(14)13-7-6-12/h8-9H,7H2,1-5H3,(H,13,14).
What are the key properties of N-(cyanomethyl)-3,3-dimethyl-2-propan-2-ylbutanamide?
N-(cyanomethyl)-3,3-dimethyl-2-propan-2-ylbutanamide has a molecular weight of 196.29 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-3,3-dimethyl-2-propan-2-ylbutanamide is sourced from PubChem (CID 58124225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).