N-(5-bromo-2-methoxyphenyl)-2-(hydroxymethyl)-N-methylbutanamide

C13H18BrNO3 — CID 115186443

IUPACN-(5-bromo-2-methoxyphenyl)-2-(hydroxymethyl)-N-methylbutanamide
SMILESCCC(CO)C(=O)N(C)c1cc(Br)ccc1OC
InChIInChI=1S/C13H18BrNO3/c1-4-9(8-16)13(17)15(2)11-7-10(14)5-6-12(11)18-3/h5-7,9,16H,4,8H2,1-3H3
InChIKeyPPVZRAORONQUFP-UHFFFAOYSA-N
MW316.19 g/mol
LogP2.44
Rot. Bonds5

About N-(5-bromo-2-methoxyphenyl)-2-(hydroxymethyl)-N-methylbutanamide

N-(5-bromo-2-methoxyphenyl)-2-(hydroxymethyl)-N-methylbutanamide (PubChem CID 115186443) has the molecular formula C13H18BrNO3 and a molecular weight of 316.19 g/mol. Its IUPAC name is N-(5-bromo-2-methoxyphenyl)-2-(hydroxymethyl)-N-methylbutanamide.

Molecular Properties

Compound NameN-(5-bromo-2-methoxyphenyl)-2-(hydroxymethyl)-N-methylbutanamide
PubChem CID115186443
Molecular FormulaC13H18BrNO3
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC NameN-(5-bromo-2-methoxyphenyl)-2-(hydroxymethyl)-N-methylbutanamide
SMILESCCC(CO)C(=O)N(C)c1cc(Br)ccc1OC
InChIInChI=1S/C13H18BrNO3/c1-4-9(8-16)13(17)15(2)11-7-10(14)5-6-12(11)18-3/h5-7,9,16H,4,8H2,1-3H3
InChIKeyPPVZRAORONQUFP-UHFFFAOYSA-N
XLogP2.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-(5-bromo-2-methoxyphenyl)-3-hydroxy-N-methylpropanamide
CID 115179710
3-amino-N-(5-bromo-2-methoxyphenyl)-N,2-dimethylpropanamide
CID 115153548
N-(5-bromo-2-methoxyphenyl)-N-methylcarbamoyl bromide
CID 115193399
2-amino-N-(5-bromo-2-methoxyphenyl)-N-methylacetamide
CID 82502070
N-(5-bromo-2-methoxyphenyl)-N-methyl-2-oxoacetamide
CID 115166038
N-(5-bromo-2-methoxyphenyl)-3-chloro-N-methylpropanamide
CID 115162399
N-(5-bromo-2-methoxyphenyl)-N-methyl-3-sulfanylpropanamide
CID 115167730
1-(5-bromo-2-methoxyphenyl)-2-ethylbutan-1-one
CID 43161797
N-(5-fluoro-2-methoxyphenyl)-N-methyl-2-(methylaminomethyl)butanamide
CID 115188798
4-(5-bromo-2-methoxy-N-methylanilino)butanoic acid
CID 115218519
3-(5-bromo-2-methoxy-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 115163982
1-(aminomethyl)-N-(5-bromo-2-methoxyphenyl)-N-methylcyclopropane-1-carboxamide
CID 115182600

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methoxyphenyl)-2-(hydroxymethyl)-N-methylbutanamide?
The IUPAC name of N-(5-bromo-2-methoxyphenyl)-2-(hydroxymethyl)-N-methylbutanamide (CID 115186443) is N-(5-bromo-2-methoxyphenyl)-2-(hydroxymethyl)-N-methylbutanamide.
What is the SMILES notation for N-(5-bromo-2-methoxyphenyl)-2-(hydroxymethyl)-N-methylbutanamide?
The canonical SMILES for N-(5-bromo-2-methoxyphenyl)-2-(hydroxymethyl)-N-methylbutanamide is CCC(CO)C(=O)N(C)c1cc(Br)ccc1OC.
What is the InChIKey of N-(5-bromo-2-methoxyphenyl)-2-(hydroxymethyl)-N-methylbutanamide?
The InChIKey is PPVZRAORONQUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-4-9(8-16)13(17)15(2)11-7-10(14)5-6-12(11)18-3/h5-7,9,16H,4,8H2,1-3H3.
What are the key properties of N-(5-bromo-2-methoxyphenyl)-2-(hydroxymethyl)-N-methylbutanamide?
N-(5-bromo-2-methoxyphenyl)-2-(hydroxymethyl)-N-methylbutanamide has a molecular weight of 316.19 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-methoxyphenyl)-2-(hydroxymethyl)-N-methylbutanamide is sourced from PubChem (CID 115186443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).