N-(2-bromoethyl)-N-ethyl-2-hydroxy-3-methylbenzamide

C12H16BrNO2 — CID 80660648

IUPACN-(2-bromoethyl)-N-ethyl-2-hydroxy-3-methylbenzamide
SMILESCCN(CCBr)C(=O)c1cccc(C)c1O
InChIInChI=1S/C12H16BrNO2/c1-3-14(8-7-13)12(16)10-6-4-5-9(2)11(10)15/h4-6,15H,3,7-8H2,1-2H3
InChIKeyZRKXLRWFEVNKLW-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.56
Rot. Bonds4

About N-(2-bromoethyl)-N-ethyl-2-hydroxy-3-methylbenzamide

N-(2-bromoethyl)-N-ethyl-2-hydroxy-3-methylbenzamide (PubChem CID 80660648) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-ethyl-2-hydroxy-3-methylbenzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-ethyl-2-hydroxy-3-methylbenzamide
PubChem CID80660648
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC NameN-(2-bromoethyl)-N-ethyl-2-hydroxy-3-methylbenzamide
SMILESCCN(CCBr)C(=O)c1cccc(C)c1O
InChIInChI=1S/C12H16BrNO2/c1-3-14(8-7-13)12(16)10-6-4-5-9(2)11(10)15/h4-6,15H,3,7-8H2,1-2H3
InChIKeyZRKXLRWFEVNKLW-UHFFFAOYSA-N
XLogP2.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethyl)-2-hydroxy-3-methyl-N-propylbenzamide
CID 80666480
N-ethyl-2-hydroxy-3-methyl-N-prop-2-ynylbenzamide
CID 78971076
N-(2-bromoethyl)-2-chloro-N-ethylbenzamide
CID 80660841
N-(2-bromoethyl)-N-ethyl-2,4-dimethylbenzamide
CID 80661347
2-hydroxy-N,N-bis(2-methoxyethyl)-3-methylbenzamide
CID 60653742
N,N-diethyl-2,3-dihydroxybenzamide
CID 15178612
N-[3-(diethylamino)propyl]-N-ethyl-2,3-dihydroxybenzamide
CID 102993947
N-ethyl-2-hydroxy-3-methyl-N-propan-2-ylbenzamide
CID 43266066
N,N-diethyl-2-fluoro-3-methylbenzamide
CID 80718588
3-chloro-N,N-diethyl-2-hydroxybenzamide
CID 68591956
3-bromo-N-(2-bromoethyl)-N-ethylbenzamide
CID 80659958
N,N-diethyl-2-methoxy-3-methylbenzamide
CID 12902424

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-ethyl-2-hydroxy-3-methylbenzamide?
The IUPAC name of N-(2-bromoethyl)-N-ethyl-2-hydroxy-3-methylbenzamide (CID 80660648) is N-(2-bromoethyl)-N-ethyl-2-hydroxy-3-methylbenzamide.
What is the SMILES notation for N-(2-bromoethyl)-N-ethyl-2-hydroxy-3-methylbenzamide?
The canonical SMILES for N-(2-bromoethyl)-N-ethyl-2-hydroxy-3-methylbenzamide is CCN(CCBr)C(=O)c1cccc(C)c1O.
What is the InChIKey of N-(2-bromoethyl)-N-ethyl-2-hydroxy-3-methylbenzamide?
The InChIKey is ZRKXLRWFEVNKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-3-14(8-7-13)12(16)10-6-4-5-9(2)11(10)15/h4-6,15H,3,7-8H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-ethyl-2-hydroxy-3-methylbenzamide?
N-(2-bromoethyl)-N-ethyl-2-hydroxy-3-methylbenzamide has a molecular weight of 286.17 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-ethyl-2-hydroxy-3-methylbenzamide is sourced from PubChem (CID 80660648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).