3-(5-bromo-4-fluoro-2-methoxyphenyl)-N-(2-methoxyethyl)-3-methylbutan-1-amine

C15H23BrFNO2 — CID 103396922

IUPAC3-(5-bromo-4-fluoro-2-methoxyphenyl)-N-(2-methoxyethyl)-3-methylbutan-1-amine
SMILESCOCCNCCC(C)(C)c1cc(Br)c(F)cc1OC
InChIInChI=1S/C15H23BrFNO2/c1-15(2,5-6-18-7-8-19-3)11-9-12(16)13(17)10-14(11)20-4/h9-10,18H,5-8H2,1-4H3
InChIKeyPUIHMBBVDYLBKM-UHFFFAOYSA-N
MW348.26 g/mol
LogP3.50
Rot. Bonds8

About 3-(5-bromo-4-fluoro-2-methoxyphenyl)-N-(2-methoxyethyl)-3-methylbutan-1-amine

3-(5-bromo-4-fluoro-2-methoxyphenyl)-N-(2-methoxyethyl)-3-methylbutan-1-amine (PubChem CID 103396922) has the molecular formula C15H23BrFNO2 and a molecular weight of 348.26 g/mol. Its IUPAC name is 3-(5-bromo-4-fluoro-2-methoxyphenyl)-N-(2-methoxyethyl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name3-(5-bromo-4-fluoro-2-methoxyphenyl)-N-(2-methoxyethyl)-3-methylbutan-1-amine
PubChem CID103396922
Molecular FormulaC15H23BrFNO2
Molecular Weight348.26 g/mol
Exact Mass347.09
IUPAC Name3-(5-bromo-4-fluoro-2-methoxyphenyl)-N-(2-methoxyethyl)-3-methylbutan-1-amine
SMILESCOCCNCCC(C)(C)c1cc(Br)c(F)cc1OC
InChIInChI=1S/C15H23BrFNO2/c1-15(2,5-6-18-7-8-19-3)11-9-12(16)13(17)10-14(11)20-4/h9-10,18H,5-8H2,1-4H3
InChIKeyPUIHMBBVDYLBKM-UHFFFAOYSA-N
XLogP3.50
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(5-bromo-4-fluoro-2-methoxyphenyl)-N-(2-methoxyethyl)-3-methylbutan-1-amine 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

N-(2-methoxyethyl)-3-methyl-3-(2,4,6-trifluorophenyl)butan-1-amine
CID 79830845
3-(2,6-difluoro-4-methoxyphenyl)-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 79830186
3-(5-bromo-2-methoxy-4-methylphenyl)-N,3-dimethylbutan-1-amine
CID 79829708
4-(5-bromo-4-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-4-methylpentan-2-one
CID 22398537
3-(2,5-dimethylfuran-3-yl)-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 79830598
5-(5-bromo-4-fluoro-2-methoxyphenyl)-N-ethyl-3,3-dimethylpentan-1-amine
CID 103396878
2-(2,4-difluorophenyl)-4-(2-methoxyethylamino)butan-2-ol
CID 66002495
N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-3,3-dimethylbutan-1-amine
CID 79403943
4-(4-bromo-2,5-difluorophenyl)-N-(2-methoxyethyl)butan-1-amine
CID 65303585
3-(5-bromo-4-methylthiophen-2-yl)-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 79992461
N-[2-(4-bromo-2-fluorophenoxy)ethyl]-2-methoxyethanamine
CID 62598740
3-(2-fluoro-4,5-dimethoxyphenyl)-3-methylbutan-1-amine
CID 79830501

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4-fluoro-2-methoxyphenyl)-N-(2-methoxyethyl)-3-methylbutan-1-amine?
The IUPAC name of 3-(5-bromo-4-fluoro-2-methoxyphenyl)-N-(2-methoxyethyl)-3-methylbutan-1-amine (CID 103396922) is 3-(5-bromo-4-fluoro-2-methoxyphenyl)-N-(2-methoxyethyl)-3-methylbutan-1-amine.
What is the SMILES notation for 3-(5-bromo-4-fluoro-2-methoxyphenyl)-N-(2-methoxyethyl)-3-methylbutan-1-amine?
The canonical SMILES for 3-(5-bromo-4-fluoro-2-methoxyphenyl)-N-(2-methoxyethyl)-3-methylbutan-1-amine is COCCNCCC(C)(C)c1cc(Br)c(F)cc1OC.
What is the InChIKey of 3-(5-bromo-4-fluoro-2-methoxyphenyl)-N-(2-methoxyethyl)-3-methylbutan-1-amine?
The InChIKey is PUIHMBBVDYLBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrFNO2/c1-15(2,5-6-18-7-8-19-3)11-9-12(16)13(17)10-14(11)20-4/h9-10,18H,5-8H2,1-4H3.
What are the key properties of 3-(5-bromo-4-fluoro-2-methoxyphenyl)-N-(2-methoxyethyl)-3-methylbutan-1-amine?
3-(5-bromo-4-fluoro-2-methoxyphenyl)-N-(2-methoxyethyl)-3-methylbutan-1-amine has a molecular weight of 348.26 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-4-fluoro-2-methoxyphenyl)-N-(2-methoxyethyl)-3-methylbutan-1-amine is sourced from PubChem (CID 103396922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).