1-(4-bromo-3,5-dimethylphenyl)-2-(2-fluoro-3-methoxyphenyl)ethanamine

C17H19BrFNO — CID 114330177

IUPAC1-(4-bromo-3,5-dimethylphenyl)-2-(2-fluoro-3-methoxyphenyl)ethanamine
SMILESCOc1cccc(CC(N)c2cc(C)c(Br)c(C)c2)c1F
InChIInChI=1S/C17H19BrFNO/c1-10-7-13(8-11(2)16(10)18)14(20)9-12-5-4-6-15(21-3)17(12)19/h4-8,14H,9,20H2,1-3H3
InChIKeyCBZYDOJNVSVMFL-UHFFFAOYSA-N
MW352.25 g/mol
LogP4.46
Rot. Bonds4

About 1-(4-bromo-3,5-dimethylphenyl)-2-(2-fluoro-3-methoxyphenyl)ethanamine

1-(4-bromo-3,5-dimethylphenyl)-2-(2-fluoro-3-methoxyphenyl)ethanamine (PubChem CID 114330177) has the molecular formula C17H19BrFNO and a molecular weight of 352.25 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylphenyl)-2-(2-fluoro-3-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylphenyl)-2-(2-fluoro-3-methoxyphenyl)ethanamine
PubChem CID114330177
Molecular FormulaC17H19BrFNO
Molecular Weight352.25 g/mol
Exact Mass351.06
IUPAC Name1-(4-bromo-3,5-dimethylphenyl)-2-(2-fluoro-3-methoxyphenyl)ethanamine
SMILESCOc1cccc(CC(N)c2cc(C)c(Br)c(C)c2)c1F
InChIInChI=1S/C17H19BrFNO/c1-10-7-13(8-11(2)16(10)18)14(20)9-12-5-4-6-15(21-3)17(12)19/h4-8,14H,9,20H2,1-3H3
InChIKeyCBZYDOJNVSVMFL-UHFFFAOYSA-N
XLogP4.46
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-fluoro-3-methoxyphenyl)-1-(3-methoxy-4-methylphenyl)ethanamine
CID 105035532
2-(2-fluoro-3-methoxyphenyl)-1-(3-fluoro-4-methylphenyl)ethanamine
CID 104793765
1-(3-bromo-5-chlorophenyl)-2-(2-fluoro-3-methoxyphenyl)ethanamine
CID 107946711
2-(2-fluoro-3-methoxyphenyl)-1-(2,4,6-trimethylphenyl)ethanamine
CID 105035571
1-(2-bromo-3-fluorophenyl)-2-(2-fluoro-3-methoxyphenyl)ethanamine
CID 105035659
1-(3-bromo-2-methylphenyl)-2-(2-fluoro-3-methoxyphenyl)ethanamine
CID 105035605
2-(2-bromo-3-fluorophenyl)-1-(3-methoxy-4-methylphenyl)ethanamine
CID 105020500
4-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-amine
CID 104792644
1-(2,5-dimethylfuran-3-yl)-2-(2-fluoro-3-methoxyphenyl)ethanamine
CID 105035575
1-(4-fluoro-3-methylphenyl)-2-(2-methoxyphenyl)ethanamine
CID 55137062
1-(2-ethylphenyl)-2-(2-fluoro-3-methoxyphenyl)ethanamine
CID 105035625
2-(2-fluoro-3-methoxyphenyl)-1-(2,3,4-trifluorophenyl)ethanamine
CID 105035477

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-2-(2-fluoro-3-methoxyphenyl)ethanamine?
The IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-2-(2-fluoro-3-methoxyphenyl)ethanamine (CID 114330177) is 1-(4-bromo-3,5-dimethylphenyl)-2-(2-fluoro-3-methoxyphenyl)ethanamine.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylphenyl)-2-(2-fluoro-3-methoxyphenyl)ethanamine?
The canonical SMILES for 1-(4-bromo-3,5-dimethylphenyl)-2-(2-fluoro-3-methoxyphenyl)ethanamine is COc1cccc(CC(N)c2cc(C)c(Br)c(C)c2)c1F.
What is the InChIKey of 1-(4-bromo-3,5-dimethylphenyl)-2-(2-fluoro-3-methoxyphenyl)ethanamine?
The InChIKey is CBZYDOJNVSVMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO/c1-10-7-13(8-11(2)16(10)18)14(20)9-12-5-4-6-15(21-3)17(12)19/h4-8,14H,9,20H2,1-3H3.
What are the key properties of 1-(4-bromo-3,5-dimethylphenyl)-2-(2-fluoro-3-methoxyphenyl)ethanamine?
1-(4-bromo-3,5-dimethylphenyl)-2-(2-fluoro-3-methoxyphenyl)ethanamine has a molecular weight of 352.25 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dimethylphenyl)-2-(2-fluoro-3-methoxyphenyl)ethanamine is sourced from PubChem (CID 114330177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).