3-(3-bromo-4-methoxyphenyl)-3-hydroxy-N-methoxy-N-methylpropanamide

C12H16BrNO4 — CID 164893313

IUPAC3-(3-bromo-4-methoxyphenyl)-3-hydroxy-N-methoxy-N-methylpropanamide
SMILESCOc1ccc(C(O)CC(=O)N(C)OC)cc1Br
InChIInChI=1S/C12H16BrNO4/c1-14(18-3)12(16)7-10(15)8-4-5-11(17-2)9(13)6-8/h4-6,10,15H,7H2,1-3H3
InChIKeyCZUZKMRISHXNMY-UHFFFAOYSA-N
MW318.17 g/mol
LogP1.90
Rot. Bonds5

About 3-(3-bromo-4-methoxyphenyl)-3-hydroxy-N-methoxy-N-methylpropanamide

3-(3-bromo-4-methoxyphenyl)-3-hydroxy-N-methoxy-N-methylpropanamide (PubChem CID 164893313) has the molecular formula C12H16BrNO4 and a molecular weight of 318.17 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-3-hydroxy-N-methoxy-N-methylpropanamide.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-3-hydroxy-N-methoxy-N-methylpropanamide
PubChem CID164893313
Molecular FormulaC12H16BrNO4
Molecular Weight318.17 g/mol
Exact Mass317.03
IUPAC Name3-(3-bromo-4-methoxyphenyl)-3-hydroxy-N-methoxy-N-methylpropanamide
SMILESCOc1ccc(C(O)CC(=O)N(C)OC)cc1Br
InChIInChI=1S/C12H16BrNO4/c1-14(18-3)12(16)7-10(15)8-4-5-11(17-2)9(13)6-8/h4-6,10,15H,7H2,1-3H3
InChIKeyCZUZKMRISHXNMY-UHFFFAOYSA-N
XLogP1.90
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(3-bromo-4-methoxyphenyl)ethane-1,2-diol
CID 11390954
methyl 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propanoate
CID 116910189
(1R)-1-(3-bromo-4-methoxyphenyl)butan-1-ol
CID 93189097
1-(3-bromo-4-methoxyphenyl)-3-sulfanylpropan-1-ol
CID 116830964
(3S)-3-(3,4-dimethoxyphenyl)-3-hydroxy-N,N-di(propan-2-yl)propanamide
CID 162405136
3-(3-bromo-4-methoxyphenyl)butanoic acid
CID 82049975
methyl 2-(3-bromo-4-methoxyphenyl)-2-hydroxyacetate
CID 62214467
2-(3-bromo-4-methoxyphenyl)-2-chloro-N,N-dimethylacetamide
CID 62225534
4-(3,4-dimethoxyphenyl)-4-hydroxybutan-2-one
CID 24859749
3-amino-4-(3-bromo-4-methoxyphenyl)-4-(dimethylamino)butanoic acid
CID 116911882
ethyl 3-(3-bromo-4-methoxyphenyl)-3-(diethylamino)propanoate
CID 64540731
(3-bromo-4-ethoxyphenyl)-(3-bromo-4-methoxyphenyl)methanol
CID 104661023

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-3-hydroxy-N-methoxy-N-methylpropanamide?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-3-hydroxy-N-methoxy-N-methylpropanamide (CID 164893313) is 3-(3-bromo-4-methoxyphenyl)-3-hydroxy-N-methoxy-N-methylpropanamide.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-3-hydroxy-N-methoxy-N-methylpropanamide?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-3-hydroxy-N-methoxy-N-methylpropanamide is COc1ccc(C(O)CC(=O)N(C)OC)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-3-hydroxy-N-methoxy-N-methylpropanamide?
The InChIKey is CZUZKMRISHXNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4/c1-14(18-3)12(16)7-10(15)8-4-5-11(17-2)9(13)6-8/h4-6,10,15H,7H2,1-3H3.
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-3-hydroxy-N-methoxy-N-methylpropanamide?
3-(3-bromo-4-methoxyphenyl)-3-hydroxy-N-methoxy-N-methylpropanamide has a molecular weight of 318.17 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-3-hydroxy-N-methoxy-N-methylpropanamide is sourced from PubChem (CID 164893313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).