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

C15H21BrFNO2 — CID 103394442

IUPAC1-(5-bromo-4-fluoro-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-amine
SMILESCOc1cc(F)c(Br)cc1C(N)CCC1CCCCO1
InChIInChI=1S/C15H21BrFNO2/c1-19-15-9-13(17)12(16)8-11(15)14(18)6-5-10-4-2-3-7-20-10/h8-10,14H,2-7,18H2,1H3
InChIKeyBZXBBIXJYVXKIY-UHFFFAOYSA-N
MW346.24 g/mol
LogP3.95
Rot. Bonds5

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

1-(5-bromo-4-fluoro-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-amine (PubChem CID 103394442) has the molecular formula C15H21BrFNO2 and a molecular weight of 346.24 g/mol. Its IUPAC name is 1-(5-bromo-4-fluoro-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-amine.

Molecular Properties

Compound Name1-(5-bromo-4-fluoro-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-amine
PubChem CID103394442
Molecular FormulaC15H21BrFNO2
Molecular Weight346.24 g/mol
Exact Mass345.07
IUPAC Name1-(5-bromo-4-fluoro-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-amine
SMILESCOc1cc(F)c(Br)cc1C(N)CCC1CCCCO1
InChIInChI=1S/C15H21BrFNO2/c1-19-15-9-13(17)12(16)8-11(15)14(18)6-5-10-4-2-3-7-20-10/h8-10,14H,2-7,18H2,1H3
InChIKeyBZXBBIXJYVXKIY-UHFFFAOYSA-N
XLogP3.95
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.24
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-4-fluoro-2-methoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 103394522
1-(2-bromo-4,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-amine
CID 63953532
1-(5-bromo-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-amine
CID 63953943
1-(2-methoxy-5-methylphenyl)-3-(oxan-2-yl)propan-1-amine
CID 63950936
1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-(oxolan-2-yl)ethanol
CID 103396051
3-(oxan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-amine
CID 104990469
1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-cyclopropylethanamine
CID 103394387
1-(5-bromo-4-fluoro-2-methoxyphenyl)pentan-1-amine
CID 103394326
1-(5-bromo-2-methoxy-4-methylphenyl)-3-cyclopentylpropan-1-amine
CID 65439927
1-(4-bromo-2,5-dimethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 105056695
1-(3,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-amine
CID 105013577
1-(5-bromo-4-fluoro-2-methoxyphenyl)-3-cyclopentyl-N-methylpropan-1-amine
CID 103394525

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-fluoro-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-amine?
The IUPAC name of 1-(5-bromo-4-fluoro-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-amine (CID 103394442) is 1-(5-bromo-4-fluoro-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-amine.
What is the SMILES notation for 1-(5-bromo-4-fluoro-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-amine?
The canonical SMILES for 1-(5-bromo-4-fluoro-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-amine is COc1cc(F)c(Br)cc1C(N)CCC1CCCCO1.
What is the InChIKey of 1-(5-bromo-4-fluoro-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-amine?
The InChIKey is BZXBBIXJYVXKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFNO2/c1-19-15-9-13(17)12(16)8-11(15)14(18)6-5-10-4-2-3-7-20-10/h8-10,14H,2-7,18H2,1H3.
What are the key properties of 1-(5-bromo-4-fluoro-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-amine?
1-(5-bromo-4-fluoro-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-amine has a molecular weight of 346.24 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-fluoro-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-amine is sourced from PubChem (CID 103394442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).