N-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-hydroxy-N-methylpropanamide

C13H18BrNO3 — CID 115139416

IUPACN-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-hydroxy-N-methylpropanamide
SMILESCOc1ccc(Br)cc1CCN(C)C(=O)CCO
InChIInChI=1S/C13H18BrNO3/c1-15(13(17)6-8-16)7-5-10-9-11(14)3-4-12(10)18-2/h3-4,9,16H,5-8H2,1-2H3
InChIKeyWZJBGQMOPLKJKO-UHFFFAOYSA-N
MW316.20 g/mol
LogP1.84
Rot. Bonds6

About N-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-hydroxy-N-methylpropanamide

N-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-hydroxy-N-methylpropanamide (PubChem CID 115139416) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is N-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-hydroxy-N-methylpropanamide.

Molecular Properties

Compound NameN-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-hydroxy-N-methylpropanamide
PubChem CID115139416
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC NameN-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-hydroxy-N-methylpropanamide
SMILESCOc1ccc(Br)cc1CCN(C)C(=O)CCO
InChIInChI=1S/C13H18BrNO3/c1-15(13(17)6-8-16)7-5-10-9-11(14)3-4-12(10)18-2/h3-4,9,16H,5-8H2,1-2H3
InChIKeyWZJBGQMOPLKJKO-UHFFFAOYSA-N
XLogP1.84
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 ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-N-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-methylbutanamide
CID 115155486
3-hydroxy-N-[2-(2-methoxy-5-methylphenyl)ethyl]-N-methylpropanamide
CID 115139401
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide
CID 60628279
3-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119267680
2-[2-(5-bromo-2-methoxyphenyl)ethyl-methylamino]acetamide
CID 115260219
6-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid
CID 60954211
2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylacetamide
CID 60938044
1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-one
CID 115345736
4-amino-N-[2-(2-methoxy-5-methylphenyl)ethyl]-N-methylbutanamide
CID 115155476
3-amino-N-[2-(5-ethyl-2-methoxyphenyl)ethyl]-N-methylpropanamide
CID 94694459
2-hydroxy-N-[2-(2-methoxy-4,5-dimethylphenyl)ethyl]-N-methylacetamide
CID 115140161
N'-[2-(5-bromo-2-methoxyphenyl)ethyl]-N'-methylmethanediamine
CID 115226195

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-hydroxy-N-methylpropanamide?
The IUPAC name of N-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-hydroxy-N-methylpropanamide (CID 115139416) is N-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-hydroxy-N-methylpropanamide.
What is the SMILES notation for N-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-hydroxy-N-methylpropanamide?
The canonical SMILES for N-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-hydroxy-N-methylpropanamide is COc1ccc(Br)cc1CCN(C)C(=O)CCO.
What is the InChIKey of N-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-hydroxy-N-methylpropanamide?
The InChIKey is WZJBGQMOPLKJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-15(13(17)6-8-16)7-5-10-9-11(14)3-4-12(10)18-2/h3-4,9,16H,5-8H2,1-2H3.
What are the key properties of N-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-hydroxy-N-methylpropanamide?
N-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-hydroxy-N-methylpropanamide has a molecular weight of 316.20 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-hydroxy-N-methylpropanamide is sourced from PubChem (CID 115139416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).