N-[2-(2-bromoethoxy)ethyl]-2-hydroxy-3-methylbenzamide

C12H16BrNO3 — CID 114309468

IUPACN-[2-(2-bromoethoxy)ethyl]-2-hydroxy-3-methylbenzamide
SMILESCc1cccc(C(=O)NCCOCCBr)c1O
InChIInChI=1S/C12H16BrNO3/c1-9-3-2-4-10(11(9)15)12(16)14-6-8-17-7-5-13/h2-4,15H,5-8H2,1H3,(H,14,16)
InChIKeyMJMSZGCJTOBRHE-UHFFFAOYSA-N
MW302.17 g/mol
LogP1.84
Rot. Bonds6

About N-[2-(2-bromoethoxy)ethyl]-2-hydroxy-3-methylbenzamide

N-[2-(2-bromoethoxy)ethyl]-2-hydroxy-3-methylbenzamide (PubChem CID 114309468) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is N-[2-(2-bromoethoxy)ethyl]-2-hydroxy-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-(2-bromoethoxy)ethyl]-2-hydroxy-3-methylbenzamide
PubChem CID114309468
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC NameN-[2-(2-bromoethoxy)ethyl]-2-hydroxy-3-methylbenzamide
SMILESCc1cccc(C(=O)NCCOCCBr)c1O
InChIInChI=1S/C12H16BrNO3/c1-9-3-2-4-10(11(9)15)12(16)14-6-8-17-7-5-13/h2-4,15H,5-8H2,1H3,(H,14,16)
InChIKeyMJMSZGCJTOBRHE-UHFFFAOYSA-N
XLogP1.84
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(2-bromoethoxy)ethyl]-2-hydroxy-3-methylbenzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[2-(2-bromoethoxy)ethyl]-3-methyl-2-nitrobenzamide
CID 114309493
2-bromo-N-[2-(2-bromoethoxy)ethyl]benzamide
CID 114309215
N-[2-(2-bromoethoxy)ethyl]-2-chloro-3-fluorobenzamide
CID 114309236
N-[2-(2-bromoethoxy)ethyl]-5-fluoro-2-methylbenzamide
CID 114309490
2-iodo-N-[2-(2-methoxyethoxy)ethyl]-3-methylbenzamide
CID 113223555
N-(3-bromo-4-methoxybutyl)-2-hydroxy-3-methylbenzamide
CID 106245322
N-[2-(4-aminocyclohexyl)oxyethyl]-2-hydroxy-3-methylbenzamide
CID 63870129
N-[3-(2-bromoethoxy)propyl]-2-hydroxybenzamide
CID 106307317
N-[2-(2-bromoethoxy)ethyl]-6-methylpyridine-2-carboxamide
CID 114309316
2-bromo-3-methyl-N-[2-(3-methylbutoxy)ethyl]benzamide
CID 103853593
2-hydroxy-N-(3-iodopropyl)-3-methylbenzamide
CID 114504231
3-hydroxy-N-[2-(2-hydroxyethoxy)ethyl]-2-methylbenzamide
CID 82829209

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoethoxy)ethyl]-2-hydroxy-3-methylbenzamide?
The IUPAC name of N-[2-(2-bromoethoxy)ethyl]-2-hydroxy-3-methylbenzamide (CID 114309468) is N-[2-(2-bromoethoxy)ethyl]-2-hydroxy-3-methylbenzamide.
What is the SMILES notation for N-[2-(2-bromoethoxy)ethyl]-2-hydroxy-3-methylbenzamide?
The canonical SMILES for N-[2-(2-bromoethoxy)ethyl]-2-hydroxy-3-methylbenzamide is Cc1cccc(C(=O)NCCOCCBr)c1O.
What is the InChIKey of N-[2-(2-bromoethoxy)ethyl]-2-hydroxy-3-methylbenzamide?
The InChIKey is MJMSZGCJTOBRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-9-3-2-4-10(11(9)15)12(16)14-6-8-17-7-5-13/h2-4,15H,5-8H2,1H3,(H,14,16).
What are the key properties of N-[2-(2-bromoethoxy)ethyl]-2-hydroxy-3-methylbenzamide?
N-[2-(2-bromoethoxy)ethyl]-2-hydroxy-3-methylbenzamide has a molecular weight of 302.17 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromoethoxy)ethyl]-2-hydroxy-3-methylbenzamide is sourced from PubChem (CID 114309468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).