4-(5-bromo-2-methoxyphenyl)-3-fluoro-2-propan-2-ylbutan-1-amine

C14H21BrFNO — CID 107443576

IUPAC4-(5-bromo-2-methoxyphenyl)-3-fluoro-2-propan-2-ylbutan-1-amine
SMILESCOc1ccc(Br)cc1CC(F)C(CN)C(C)C
InChIInChI=1S/C14H21BrFNO/c1-9(2)12(8-17)13(16)7-10-6-11(15)4-5-14(10)18-3/h4-6,9,12-13H,7-8,17H2,1-3H3
InChIKeyORIRBWUXLRKTNJ-UHFFFAOYSA-N
MW318.23 g/mol
LogP3.57
Rot. Bonds6

About 4-(5-bromo-2-methoxyphenyl)-3-fluoro-2-propan-2-ylbutan-1-amine

4-(5-bromo-2-methoxyphenyl)-3-fluoro-2-propan-2-ylbutan-1-amine (PubChem CID 107443576) has the molecular formula C14H21BrFNO and a molecular weight of 318.23 g/mol. Its IUPAC name is 4-(5-bromo-2-methoxyphenyl)-3-fluoro-2-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name4-(5-bromo-2-methoxyphenyl)-3-fluoro-2-propan-2-ylbutan-1-amine
PubChem CID107443576
Molecular FormulaC14H21BrFNO
Molecular Weight318.23 g/mol
Exact Mass317.08
IUPAC Name4-(5-bromo-2-methoxyphenyl)-3-fluoro-2-propan-2-ylbutan-1-amine
SMILESCOc1ccc(Br)cc1CC(F)C(CN)C(C)C
InChIInChI=1S/C14H21BrFNO/c1-9(2)12(8-17)13(16)7-10-6-11(15)4-5-14(10)18-3/h4-6,9,12-13H,7-8,17H2,1-3H3
InChIKeyORIRBWUXLRKTNJ-UHFFFAOYSA-N
XLogP3.57
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(5-bromo-2-methoxyphenyl)-3-fluoro-2-propan-2-ylbutan-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

1-(5-bromo-2-methoxyphenyl)propan-2-amine
CID 43141128
4-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine
CID 81013850
2-[(5-bromo-2-methoxyphenyl)methyl]butan-1-amine
CID 62505917
2-[(5-bromo-2-methoxyphenyl)methyl]pentan-1-amine
CID 62504322
1-(5-bromo-2-methoxyphenyl)-4-methylpentane-2,3-diol
CID 103456639
4-bromo-2-(3-chloro-2-methylpropyl)-1-methoxybenzene
CID 66033395
1-(5-bromo-2-methoxyphenyl)-N,N-dimethyl-2-propan-2-ylpropane-1,3-diamine
CID 116913502
1-(4-bromo-2-methoxyphenyl)-2-(5-bromo-2-methoxyphenyl)ethanamine
CID 115817615
4-bromo-1-methoxy-2-(2-methylbut-3-enyl)benzene
CID 83933802
2-N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-N,3-dimethylbutane-1,2-diamine
CID 115138344
2-(5-bromo-2-methoxyphenyl)-1-(4-propan-2-ylcyclohexyl)ethanamine
CID 65423793
3-(5-bromo-2-methoxyphenyl)-2-(4-ethylphenyl)propan-1-amine
CID 112538811

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-methoxyphenyl)-3-fluoro-2-propan-2-ylbutan-1-amine?
The IUPAC name of 4-(5-bromo-2-methoxyphenyl)-3-fluoro-2-propan-2-ylbutan-1-amine (CID 107443576) is 4-(5-bromo-2-methoxyphenyl)-3-fluoro-2-propan-2-ylbutan-1-amine.
What is the SMILES notation for 4-(5-bromo-2-methoxyphenyl)-3-fluoro-2-propan-2-ylbutan-1-amine?
The canonical SMILES for 4-(5-bromo-2-methoxyphenyl)-3-fluoro-2-propan-2-ylbutan-1-amine is COc1ccc(Br)cc1CC(F)C(CN)C(C)C.
What is the InChIKey of 4-(5-bromo-2-methoxyphenyl)-3-fluoro-2-propan-2-ylbutan-1-amine?
The InChIKey is ORIRBWUXLRKTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFNO/c1-9(2)12(8-17)13(16)7-10-6-11(15)4-5-14(10)18-3/h4-6,9,12-13H,7-8,17H2,1-3H3.
What are the key properties of 4-(5-bromo-2-methoxyphenyl)-3-fluoro-2-propan-2-ylbutan-1-amine?
4-(5-bromo-2-methoxyphenyl)-3-fluoro-2-propan-2-ylbutan-1-amine has a molecular weight of 318.23 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-methoxyphenyl)-3-fluoro-2-propan-2-ylbutan-1-amine is sourced from PubChem (CID 107443576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).