2-bromo-3-methyl-N-[2-(propanoylamino)ethyl]butanamide

C10H19BrN2O2 — CID 87850921

IUPAC2-bromo-3-methyl-N-[2-(propanoylamino)ethyl]butanamide
SMILESCCC(=O)NCCNC(=O)C(Br)C(C)C
InChIInChI=1S/C10H19BrN2O2/c1-4-8(14)12-5-6-13-10(15)9(11)7(2)3/h7,9H,4-6H2,1-3H3,(H,12,14)(H,13,15)
InChIKeySBWSSSGQWZDOPR-UHFFFAOYSA-N
MW279.18 g/mol
LogP1.05
Rot. Bonds6

About 2-bromo-3-methyl-N-[2-(propanoylamino)ethyl]butanamide

2-bromo-3-methyl-N-[2-(propanoylamino)ethyl]butanamide (PubChem CID 87850921) has the molecular formula C10H19BrN2O2 and a molecular weight of 279.18 g/mol. Its IUPAC name is 2-bromo-3-methyl-N-[2-(propanoylamino)ethyl]butanamide.

Molecular Properties

Compound Name2-bromo-3-methyl-N-[2-(propanoylamino)ethyl]butanamide
PubChem CID87850921
Molecular FormulaC10H19BrN2O2
Molecular Weight279.18 g/mol
Exact Mass278.06
IUPAC Name2-bromo-3-methyl-N-[2-(propanoylamino)ethyl]butanamide
SMILESCCC(=O)NCCNC(=O)C(Br)C(C)C
InChIInChI=1S/C10H19BrN2O2/c1-4-8(14)12-5-6-13-10(15)9(11)7(2)3/h7,9H,4-6H2,1-3H3,(H,12,14)(H,13,15)
InChIKeySBWSSSGQWZDOPR-UHFFFAOYSA-N
XLogP1.05
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-3-methyl-N-[2-(propanoylamino)ethyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-N-[2-(propanoylamino)ethyl]butanamide?
The IUPAC name of 2-bromo-3-methyl-N-[2-(propanoylamino)ethyl]butanamide (CID 87850921) is 2-bromo-3-methyl-N-[2-(propanoylamino)ethyl]butanamide.
What is the SMILES notation for 2-bromo-3-methyl-N-[2-(propanoylamino)ethyl]butanamide?
The canonical SMILES for 2-bromo-3-methyl-N-[2-(propanoylamino)ethyl]butanamide is CCC(=O)NCCNC(=O)C(Br)C(C)C.
What is the InChIKey of 2-bromo-3-methyl-N-[2-(propanoylamino)ethyl]butanamide?
The InChIKey is SBWSSSGQWZDOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrN2O2/c1-4-8(14)12-5-6-13-10(15)9(11)7(2)3/h7,9H,4-6H2,1-3H3,(H,12,14)(H,13,15).
What are the key properties of 2-bromo-3-methyl-N-[2-(propanoylamino)ethyl]butanamide?
2-bromo-3-methyl-N-[2-(propanoylamino)ethyl]butanamide has a molecular weight of 279.18 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-N-[2-(propanoylamino)ethyl]butanamide is sourced from PubChem (CID 87850921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).