2-(cyanomethylamino)-2-ethylbutanoic acid

C8H14N2O2 — CID 79810338

IUPAC2-(cyanomethylamino)-2-ethylbutanoic acid
SMILESCCC(CC)(NCC#N)C(=O)O
InChIInChI=1S/C8H14N2O2/c1-3-8(4-2,7(11)12)10-6-5-9/h10H,3-4,6H2,1-2H3,(H,11,12)
InChIKeyOJKJDQPANFAUPN-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.74
Rot. Bonds5

About 2-(cyanomethylamino)-2-ethylbutanoic acid

2-(cyanomethylamino)-2-ethylbutanoic acid (PubChem CID 79810338) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-(cyanomethylamino)-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-(cyanomethylamino)-2-ethylbutanoic acid
PubChem CID79810338
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name2-(cyanomethylamino)-2-ethylbutanoic acid
SMILESCCC(CC)(NCC#N)C(=O)O
InChIInChI=1S/C8H14N2O2/c1-3-8(4-2,7(11)12)10-6-5-9/h10H,3-4,6H2,1-2H3,(H,11,12)
InChIKeyOJKJDQPANFAUPN-UHFFFAOYSA-N
XLogP0.74
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylamino)-2-ethylbutanoic acid?
The IUPAC name of 2-(cyanomethylamino)-2-ethylbutanoic acid (CID 79810338) is 2-(cyanomethylamino)-2-ethylbutanoic acid.
What is the SMILES notation for 2-(cyanomethylamino)-2-ethylbutanoic acid?
The canonical SMILES for 2-(cyanomethylamino)-2-ethylbutanoic acid is CCC(CC)(NCC#N)C(=O)O.
What is the InChIKey of 2-(cyanomethylamino)-2-ethylbutanoic acid?
The InChIKey is OJKJDQPANFAUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-3-8(4-2,7(11)12)10-6-5-9/h10H,3-4,6H2,1-2H3,(H,11,12).
What are the key properties of 2-(cyanomethylamino)-2-ethylbutanoic acid?
2-(cyanomethylamino)-2-ethylbutanoic acid has a molecular weight of 170.21 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylamino)-2-ethylbutanoic acid is sourced from PubChem (CID 79810338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).