N-[C-(aminomethyl)-N-methylcarbonimidoyl]-2-methylbutanamide

C8H17N3O — CID 130443963

IUPACN-[C-(aminomethyl)-N-methylcarbonimidoyl]-2-methylbutanamide
SMILESCCC(C)C(=O)N/C(CN)=N/C
InChIInChI=1S/C8H17N3O/c1-4-6(2)8(12)11-7(5-9)10-3/h6H,4-5,9H2,1-3H3,(H,10,11,12)
InChIKeyWDQLAIIASUUYBB-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.14
Rot. Bonds3

About N-[C-(aminomethyl)-N-methylcarbonimidoyl]-2-methylbutanamide

N-[C-(aminomethyl)-N-methylcarbonimidoyl]-2-methylbutanamide (PubChem CID 130443963) has the molecular formula C8H17N3O and a molecular weight of 171.24 g/mol. Its IUPAC name is N-[C-(aminomethyl)-N-methylcarbonimidoyl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[C-(aminomethyl)-N-methylcarbonimidoyl]-2-methylbutanamide
PubChem CID130443963
Molecular FormulaC8H17N3O
Molecular Weight171.24 g/mol
Exact Mass171.14
IUPAC NameN-[C-(aminomethyl)-N-methylcarbonimidoyl]-2-methylbutanamide
SMILESCCC(C)C(=O)N/C(CN)=N/C
InChIInChI=1S/C8H17N3O/c1-4-6(2)8(12)11-7(5-9)10-3/h6H,4-5,9H2,1-3H3,(H,10,11,12)
InChIKeyWDQLAIIASUUYBB-UHFFFAOYSA-N
XLogP0.14
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[C-(aminomethyl)-N-methylcarbonimidoyl]-2-methylbutanamide?
The IUPAC name of N-[C-(aminomethyl)-N-methylcarbonimidoyl]-2-methylbutanamide (CID 130443963) is N-[C-(aminomethyl)-N-methylcarbonimidoyl]-2-methylbutanamide.
What is the SMILES notation for N-[C-(aminomethyl)-N-methylcarbonimidoyl]-2-methylbutanamide?
The canonical SMILES for N-[C-(aminomethyl)-N-methylcarbonimidoyl]-2-methylbutanamide is CCC(C)C(=O)N/C(CN)=N/C.
What is the InChIKey of N-[C-(aminomethyl)-N-methylcarbonimidoyl]-2-methylbutanamide?
The InChIKey is WDQLAIIASUUYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O/c1-4-6(2)8(12)11-7(5-9)10-3/h6H,4-5,9H2,1-3H3,(H,10,11,12).
What are the key properties of N-[C-(aminomethyl)-N-methylcarbonimidoyl]-2-methylbutanamide?
N-[C-(aminomethyl)-N-methylcarbonimidoyl]-2-methylbutanamide has a molecular weight of 171.24 g/mol, XLogP of 0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[C-(aminomethyl)-N-methylcarbonimidoyl]-2-methylbutanamide is sourced from PubChem (CID 130443963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).