4-amino-3-bromo-N-(oxolan-2-ylmethyl)benzamide

C12H15BrN2O2 — CID 54850357

IUPAC4-amino-3-bromo-N-(oxolan-2-ylmethyl)benzamide
SMILESNc1ccc(C(=O)NCC2CCCO2)cc1Br
InChIInChI=1S/C12H15BrN2O2/c13-10-6-8(3-4-11(10)14)12(16)15-7-9-2-1-5-17-9/h3-4,6,9H,1-2,5,7,14H2,(H,15,16)
InChIKeyRAPOJQXQFKTVJZ-UHFFFAOYSA-N
MW299.17 g/mol
LogP1.94
Rot. Bonds3

About 4-amino-3-bromo-N-(oxolan-2-ylmethyl)benzamide

4-amino-3-bromo-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 54850357) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 4-amino-3-bromo-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-amino-3-bromo-N-(oxolan-2-ylmethyl)benzamide
PubChem CID54850357
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name4-amino-3-bromo-N-(oxolan-2-ylmethyl)benzamide
SMILESNc1ccc(C(=O)NCC2CCCO2)cc1Br
InChIInChI=1S/C12H15BrN2O2/c13-10-6-8(3-4-11(10)14)12(16)15-7-9-2-1-5-17-9/h3-4,6,9H,1-2,5,7,14H2,(H,15,16)
InChIKeyRAPOJQXQFKTVJZ-UHFFFAOYSA-N
XLogP1.94
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-bromo-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 4-amino-3-bromo-N-(oxolan-2-ylmethyl)benzamide (CID 54850357) is 4-amino-3-bromo-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-amino-3-bromo-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 4-amino-3-bromo-N-(oxolan-2-ylmethyl)benzamide is Nc1ccc(C(=O)NCC2CCCO2)cc1Br.
What is the InChIKey of 4-amino-3-bromo-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is RAPOJQXQFKTVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c13-10-6-8(3-4-11(10)14)12(16)15-7-9-2-1-5-17-9/h3-4,6,9H,1-2,5,7,14H2,(H,15,16).
What are the key properties of 4-amino-3-bromo-N-(oxolan-2-ylmethyl)benzamide?
4-amino-3-bromo-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 299.17 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-bromo-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 54850357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).