1-(3-bromo-5-tert-butyl-2-methoxyphenyl)-2-(methylamino)ethanone

C14H20BrNO2 — CID 117499837

IUPAC1-(3-bromo-5-tert-butyl-2-methoxyphenyl)-2-(methylamino)ethanone
SMILESCNCC(=O)c1cc(C(C)(C)C)cc(Br)c1OC
InChIInChI=1S/C14H20BrNO2/c1-14(2,3)9-6-10(12(17)8-16-4)13(18-5)11(15)7-9/h6-7,16H,8H2,1-5H3
InChIKeyJOPVJIUCEPUWOJ-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.16
Rot. Bonds4

About 1-(3-bromo-5-tert-butyl-2-methoxyphenyl)-2-(methylamino)ethanone

1-(3-bromo-5-tert-butyl-2-methoxyphenyl)-2-(methylamino)ethanone (PubChem CID 117499837) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 1-(3-bromo-5-tert-butyl-2-methoxyphenyl)-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-(3-bromo-5-tert-butyl-2-methoxyphenyl)-2-(methylamino)ethanone
PubChem CID117499837
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name1-(3-bromo-5-tert-butyl-2-methoxyphenyl)-2-(methylamino)ethanone
SMILESCNCC(=O)c1cc(C(C)(C)C)cc(Br)c1OC
InChIInChI=1S/C14H20BrNO2/c1-14(2,3)9-6-10(12(17)8-16-4)13(18-5)11(15)7-9/h6-7,16H,8H2,1-5H3
InChIKeyJOPVJIUCEPUWOJ-UHFFFAOYSA-N
XLogP3.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3-bromo-5-tert-butyl-2-methoxyphenyl)-2-(methylamino)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromo-2-methoxy-3,5-dimethylphenyl)-2-(methylamino)ethanone
CID 117460894
1-(2-bromo-4,5-dimethoxyphenyl)-2-(methylamino)ethanone
CID 117464837
1-(3-bromo-4,5-dimethoxyphenyl)-2-(methylamino)ethanone
CID 117464842
1-(3-bromo-2-hydroxy-5-methoxyphenyl)-2-(methylamino)ethanone
CID 84713744
1-(3-bromo-2-hydroxy-4,5-dimethoxyphenyl)-2-(methylamino)ethanone
CID 117488916
N-(3-bromo-5-chloro-2-methoxyphenyl)-2-(methylamino)acetamide
CID 43704379
1-(4-bromo-5-methoxy-2-methylphenyl)-2-(methylamino)ethanone
CID 84809522
1-(3-bromo-5-chloro-2-methoxyphenyl)propan-1-one
CID 82630867
1-[3-bromo-2-methoxy-5-(trifluoromethyl)phenyl]ethanone
CID 117478322
1-(4-tert-butyl-2-methylphenyl)-2-(methylamino)ethanone
CID 82493915
1-(2-bromo-6-methoxy-3,5-dimethylphenyl)-2-(methylamino)ethanone
CID 117460893
1-(2,3-dimethoxy-5-propan-2-ylphenyl)-2-(methylamino)ethanone
CID 117381796

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-tert-butyl-2-methoxyphenyl)-2-(methylamino)ethanone?
The IUPAC name of 1-(3-bromo-5-tert-butyl-2-methoxyphenyl)-2-(methylamino)ethanone (CID 117499837) is 1-(3-bromo-5-tert-butyl-2-methoxyphenyl)-2-(methylamino)ethanone.
What is the SMILES notation for 1-(3-bromo-5-tert-butyl-2-methoxyphenyl)-2-(methylamino)ethanone?
The canonical SMILES for 1-(3-bromo-5-tert-butyl-2-methoxyphenyl)-2-(methylamino)ethanone is CNCC(=O)c1cc(C(C)(C)C)cc(Br)c1OC.
What is the InChIKey of 1-(3-bromo-5-tert-butyl-2-methoxyphenyl)-2-(methylamino)ethanone?
The InChIKey is JOPVJIUCEPUWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-14(2,3)9-6-10(12(17)8-16-4)13(18-5)11(15)7-9/h6-7,16H,8H2,1-5H3.
What are the key properties of 1-(3-bromo-5-tert-butyl-2-methoxyphenyl)-2-(methylamino)ethanone?
1-(3-bromo-5-tert-butyl-2-methoxyphenyl)-2-(methylamino)ethanone has a molecular weight of 314.22 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-tert-butyl-2-methoxyphenyl)-2-(methylamino)ethanone is sourced from PubChem (CID 117499837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).