3-bromo-N-[2-(tert-butylamino)ethyl]benzamide

C13H19BrN2O — CID 91970642

IUPAC3-bromo-N-[2-(tert-butylamino)ethyl]benzamide
SMILESCC(C)(C)NCCNC(=O)c1cccc(Br)c1
InChIInChI=1S/C13H19BrN2O/c1-13(2,3)16-8-7-15-12(17)10-5-4-6-11(14)9-10/h4-6,9,16H,7-8H2,1-3H3,(H,15,17)
InChIKeyJMPCRTATNPEPFB-UHFFFAOYSA-N
MW299.21 g/mol
LogP2.57
Rot. Bonds4

About 3-bromo-N-[2-(tert-butylamino)ethyl]benzamide

3-bromo-N-[2-(tert-butylamino)ethyl]benzamide (PubChem CID 91970642) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 3-bromo-N-[2-(tert-butylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(tert-butylamino)ethyl]benzamide
PubChem CID91970642
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name3-bromo-N-[2-(tert-butylamino)ethyl]benzamide
SMILESCC(C)(C)NCCNC(=O)c1cccc(Br)c1
InChIInChI=1S/C13H19BrN2O/c1-13(2,3)16-8-7-15-12(17)10-5-4-6-11(14)9-10/h4-6,9,16H,7-8H2,1-3H3,(H,15,17)
InChIKeyJMPCRTATNPEPFB-UHFFFAOYSA-N
XLogP2.57
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-N-[2-(tert-butylamino)ethyl]benzamide 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 3-bromo-N-[2-(tert-butylamino)ethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-(tert-butylamino)ethyl]benzamide (CID 91970642) is 3-bromo-N-[2-(tert-butylamino)ethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-(tert-butylamino)ethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-(tert-butylamino)ethyl]benzamide is CC(C)(C)NCCNC(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-(tert-butylamino)ethyl]benzamide?
The InChIKey is JMPCRTATNPEPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-13(2,3)16-8-7-15-12(17)10-5-4-6-11(14)9-10/h4-6,9,16H,7-8H2,1-3H3,(H,15,17).
What are the key properties of 3-bromo-N-[2-(tert-butylamino)ethyl]benzamide?
3-bromo-N-[2-(tert-butylamino)ethyl]benzamide has a molecular weight of 299.21 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(tert-butylamino)ethyl]benzamide is sourced from PubChem (CID 91970642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).