3-bromo-N-[2-(2-hydroxyethoxy)ethyl]-4-methylbenzamide

C12H16BrNO3 — CID 81471797

IUPAC3-bromo-N-[2-(2-hydroxyethoxy)ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCOCCO)cc1Br
InChIInChI=1S/C12H16BrNO3/c1-9-2-3-10(8-11(9)13)12(16)14-4-6-17-7-5-15/h2-3,8,15H,4-7H2,1H3,(H,14,16)
InChIKeyLODWBEIIOIHOOU-UHFFFAOYSA-N
MW302.17 g/mol
LogP1.50
Rot. Bonds6

About 3-bromo-N-[2-(2-hydroxyethoxy)ethyl]-4-methylbenzamide

3-bromo-N-[2-(2-hydroxyethoxy)ethyl]-4-methylbenzamide (PubChem CID 81471797) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 3-bromo-N-[2-(2-hydroxyethoxy)ethyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(2-hydroxyethoxy)ethyl]-4-methylbenzamide
PubChem CID81471797
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name3-bromo-N-[2-(2-hydroxyethoxy)ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCOCCO)cc1Br
InChIInChI=1S/C12H16BrNO3/c1-9-2-3-10(8-11(9)13)12(16)14-4-6-17-7-5-15/h2-3,8,15H,4-7H2,1H3,(H,14,16)
InChIKeyLODWBEIIOIHOOU-UHFFFAOYSA-N
XLogP1.50
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 ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[2-(2-methoxyethoxy)ethyl]-4-methylbenzamide
CID 79466673
2-[(3-bromo-4-methylbenzoyl)amino]ethyl carbamate
CID 83203375
3-bromo-N-(5-hydroxypentyl)-4-methylbenzamide
CID 107317891
3-bromo-4-methyl-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 81476107
4-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-3-methoxybenzamide
CID 81284195
3-bromo-4-methyl-N-(2-sulfamoylethyl)benzamide
CID 71982585
3-bromo-N-[2-(ethylamino)ethyl]-4-methylbenzamide;hydrochloride
CID 119508624
N-(4-amino-4-oxobutyl)-3-bromo-4-methylbenzamide
CID 79466852
N-[2-(2-bromoethoxy)ethyl]-3-fluoro-4-methylbenzamide
CID 114309408
N-[2-(2-hydroxyethoxy)ethyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 55024103
N-(3-aminobutyl)-3-bromo-4-methylbenzamide
CID 81476590
3-fluoro-N-[2-(2-hydroxyethoxy)ethyl]benzamide
CID 60654478

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(2-hydroxyethoxy)ethyl]-4-methylbenzamide?
The IUPAC name of 3-bromo-N-[2-(2-hydroxyethoxy)ethyl]-4-methylbenzamide (CID 81471797) is 3-bromo-N-[2-(2-hydroxyethoxy)ethyl]-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[2-(2-hydroxyethoxy)ethyl]-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-[2-(2-hydroxyethoxy)ethyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCOCCO)cc1Br.
What is the InChIKey of 3-bromo-N-[2-(2-hydroxyethoxy)ethyl]-4-methylbenzamide?
The InChIKey is LODWBEIIOIHOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-9-2-3-10(8-11(9)13)12(16)14-4-6-17-7-5-15/h2-3,8,15H,4-7H2,1H3,(H,14,16).
What are the key properties of 3-bromo-N-[2-(2-hydroxyethoxy)ethyl]-4-methylbenzamide?
3-bromo-N-[2-(2-hydroxyethoxy)ethyl]-4-methylbenzamide has a molecular weight of 302.17 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(2-hydroxyethoxy)ethyl]-4-methylbenzamide is sourced from PubChem (CID 81471797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).