N-[2-(2-bromoethoxy)ethyl]-2-hydroxy-N,4-dimethylbenzamide

C13H18BrNO3 — CID 114242808

IUPACN-[2-(2-bromoethoxy)ethyl]-2-hydroxy-N,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(C)CCOCCBr)c(O)c1
InChIInChI=1S/C13H18BrNO3/c1-10-3-4-11(12(16)9-10)13(17)15(2)6-8-18-7-5-14/h3-4,9,16H,5-8H2,1-2H3
InChIKeyCRQZRPNPXXKOIM-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.18
Rot. Bonds6

About N-[2-(2-bromoethoxy)ethyl]-2-hydroxy-N,4-dimethylbenzamide

N-[2-(2-bromoethoxy)ethyl]-2-hydroxy-N,4-dimethylbenzamide (PubChem CID 114242808) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is N-[2-(2-bromoethoxy)ethyl]-2-hydroxy-N,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-(2-bromoethoxy)ethyl]-2-hydroxy-N,4-dimethylbenzamide
PubChem CID114242808
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC NameN-[2-(2-bromoethoxy)ethyl]-2-hydroxy-N,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(C)CCOCCBr)c(O)c1
InChIInChI=1S/C13H18BrNO3/c1-10-3-4-11(12(16)9-10)13(17)15(2)6-8-18-7-5-14/h3-4,9,16H,5-8H2,1-2H3
InChIKeyCRQZRPNPXXKOIM-UHFFFAOYSA-N
XLogP2.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-bromoethoxy)ethyl]-4-chloro-N,2-dimethylbenzamide
CID 114242797
N-[2-(2-bromoethoxy)ethyl]-5-fluoro-N,2-dimethylbenzamide
CID 114242810
N-[2-(2-bromoethoxy)ethyl]-2,4-dichloro-N-methylbenzamide
CID 114242843
N-ethyl-2-hydroxy-N,4-dimethylbenzamide
CID 43243493
4-[(2-hydroxy-4-methylbenzoyl)-methylamino]butanoic acid
CID 43151825
N-[(3-bromocyclobutyl)methyl]-2-hydroxy-N,4-dimethylbenzamide
CID 80672604
3-bromo-N-[2-(2-bromoethoxy)ethyl]-N,2-dimethylbenzamide
CID 114242783
4-chloro-N-(2-ethoxyethyl)-2-hydroxy-N-methylbenzamide
CID 81055002
N-[(4-tert-butylphenyl)methyl]-2-hydroxy-N,4-dimethylbenzamide
CID 31236411
2-bromo-N-(2-bromoethyl)-N,5-dimethylbenzamide
CID 81117833
ethane;2-hydroxy-4-methylbenzoic acid
CID 145280120
2-hydroxy-N-(2-hydroxyethyl)-N,5-dimethylbenzamide
CID 60652527

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoethoxy)ethyl]-2-hydroxy-N,4-dimethylbenzamide?
The IUPAC name of N-[2-(2-bromoethoxy)ethyl]-2-hydroxy-N,4-dimethylbenzamide (CID 114242808) is N-[2-(2-bromoethoxy)ethyl]-2-hydroxy-N,4-dimethylbenzamide.
What is the SMILES notation for N-[2-(2-bromoethoxy)ethyl]-2-hydroxy-N,4-dimethylbenzamide?
The canonical SMILES for N-[2-(2-bromoethoxy)ethyl]-2-hydroxy-N,4-dimethylbenzamide is Cc1ccc(C(=O)N(C)CCOCCBr)c(O)c1.
What is the InChIKey of N-[2-(2-bromoethoxy)ethyl]-2-hydroxy-N,4-dimethylbenzamide?
The InChIKey is CRQZRPNPXXKOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-10-3-4-11(12(16)9-10)13(17)15(2)6-8-18-7-5-14/h3-4,9,16H,5-8H2,1-2H3.
What are the key properties of N-[2-(2-bromoethoxy)ethyl]-2-hydroxy-N,4-dimethylbenzamide?
N-[2-(2-bromoethoxy)ethyl]-2-hydroxy-N,4-dimethylbenzamide has a molecular weight of 316.20 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromoethoxy)ethyl]-2-hydroxy-N,4-dimethylbenzamide is sourced from PubChem (CID 114242808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).