N-(1-amino-3-methylbutan-2-yl)but-2-enamide

C9H18N2O — CID 77058235

IUPACN-(1-amino-3-methylbutan-2-yl)but-2-enamide
SMILESCC=CC(=O)NC(CN)C(C)C
InChIInChI=1S/C9H18N2O/c1-4-5-9(12)11-8(6-10)7(2)3/h4-5,7-8H,6,10H2,1-3H3,(H,11,12)
InChIKeyCNEXGLKSJGPSDI-UHFFFAOYSA-N
MW170.26 g/mol
LogP0.66
Rot. Bonds4

About N-(1-amino-3-methylbutan-2-yl)but-2-enamide

N-(1-amino-3-methylbutan-2-yl)but-2-enamide (PubChem CID 77058235) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is N-(1-amino-3-methylbutan-2-yl)but-2-enamide.

Molecular Properties

Compound NameN-(1-amino-3-methylbutan-2-yl)but-2-enamide
PubChem CID77058235
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC NameN-(1-amino-3-methylbutan-2-yl)but-2-enamide
SMILESCC=CC(=O)NC(CN)C(C)C
InChIInChI=1S/C9H18N2O/c1-4-5-9(12)11-8(6-10)7(2)3/h4-5,7-8H,6,10H2,1-3H3,(H,11,12)
InChIKeyCNEXGLKSJGPSDI-UHFFFAOYSA-N
XLogP0.66
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-methylbutan-2-yl)but-2-enamide?
The IUPAC name of N-(1-amino-3-methylbutan-2-yl)but-2-enamide (CID 77058235) is N-(1-amino-3-methylbutan-2-yl)but-2-enamide.
What is the SMILES notation for N-(1-amino-3-methylbutan-2-yl)but-2-enamide?
The canonical SMILES for N-(1-amino-3-methylbutan-2-yl)but-2-enamide is CC=CC(=O)NC(CN)C(C)C.
What is the InChIKey of N-(1-amino-3-methylbutan-2-yl)but-2-enamide?
The InChIKey is CNEXGLKSJGPSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O/c1-4-5-9(12)11-8(6-10)7(2)3/h4-5,7-8H,6,10H2,1-3H3,(H,11,12).
What are the key properties of N-(1-amino-3-methylbutan-2-yl)but-2-enamide?
N-(1-amino-3-methylbutan-2-yl)but-2-enamide has a molecular weight of 170.26 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-methylbutan-2-yl)but-2-enamide is sourced from PubChem (CID 77058235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).