3-bromo-N-[1-(2-fluorophenyl)propyl]-5-methoxyaniline

C16H17BrFNO — CID 115994440

IUPAC3-bromo-N-[1-(2-fluorophenyl)propyl]-5-methoxyaniline
SMILESCCC(Nc1cc(Br)cc(OC)c1)c1ccccc1F
InChIInChI=1S/C16H17BrFNO/c1-3-16(14-6-4-5-7-15(14)18)19-12-8-11(17)9-13(10-12)20-2/h4-10,16,19H,3H2,1-2H3
InChIKeyGIKLGRBNIHCUAG-UHFFFAOYSA-N
MW338.22 g/mol
LogP5.16
Rot. Bonds5

About 3-bromo-N-[1-(2-fluorophenyl)propyl]-5-methoxyaniline

3-bromo-N-[1-(2-fluorophenyl)propyl]-5-methoxyaniline (PubChem CID 115994440) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is 3-bromo-N-[1-(2-fluorophenyl)propyl]-5-methoxyaniline.

Molecular Properties

Compound Name3-bromo-N-[1-(2-fluorophenyl)propyl]-5-methoxyaniline
PubChem CID115994440
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC Name3-bromo-N-[1-(2-fluorophenyl)propyl]-5-methoxyaniline
SMILESCCC(Nc1cc(Br)cc(OC)c1)c1ccccc1F
InChIInChI=1S/C16H17BrFNO/c1-3-16(14-6-4-5-7-15(14)18)19-12-8-11(17)9-13(10-12)20-2/h4-10,16,19H,3H2,1-2H3
InChIKeyGIKLGRBNIHCUAG-UHFFFAOYSA-N
XLogP5.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.22
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-[1-(furan-2-yl)propyl]-5-methoxyaniline
CID 82858067
4-[1-(3-bromo-5-methoxyanilino)propyl]phenol
CID 82857921
4-chloro-N-[1-(2-fluorophenyl)propyl]-3-methoxyaniline
CID 107621034
3-bromo-5-methoxy-N-(3-methyl-1-phenylbutyl)aniline
CID 82860561
1-(2-fluorophenyl)-N-(3-methoxyphenyl)ethane-1,2-diamine
CID 65379421
2-bromo-4-fluoro-N-[1-(2-fluorophenyl)propyl]aniline
CID 112676901
2-[3-[1-(2-fluorophenyl)propylamino]phenoxy]acetonitrile
CID 115994291
2-fluoro-N-[1-(2-fluorophenyl)propyl]aniline
CID 112676866
4-chloro-3-fluoro-N-[1-(2-methoxyphenyl)propyl]aniline
CID 43786118
3-bromo-N-[1-(4-fluorophenyl)ethyl]-5-methoxyaniline
CID 82857305
4-bromo-2,6-dichloro-N-[1-(2-methoxyphenyl)propyl]aniline
CID 43773726
3-bromo-N-[1-(4-fluorophenyl)propan-2-yl]-5-methoxyaniline
CID 114830578

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(2-fluorophenyl)propyl]-5-methoxyaniline?
The IUPAC name of 3-bromo-N-[1-(2-fluorophenyl)propyl]-5-methoxyaniline (CID 115994440) is 3-bromo-N-[1-(2-fluorophenyl)propyl]-5-methoxyaniline.
What is the SMILES notation for 3-bromo-N-[1-(2-fluorophenyl)propyl]-5-methoxyaniline?
The canonical SMILES for 3-bromo-N-[1-(2-fluorophenyl)propyl]-5-methoxyaniline is CCC(Nc1cc(Br)cc(OC)c1)c1ccccc1F.
What is the InChIKey of 3-bromo-N-[1-(2-fluorophenyl)propyl]-5-methoxyaniline?
The InChIKey is GIKLGRBNIHCUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-3-16(14-6-4-5-7-15(14)18)19-12-8-11(17)9-13(10-12)20-2/h4-10,16,19H,3H2,1-2H3.
What are the key properties of 3-bromo-N-[1-(2-fluorophenyl)propyl]-5-methoxyaniline?
3-bromo-N-[1-(2-fluorophenyl)propyl]-5-methoxyaniline has a molecular weight of 338.22 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(2-fluorophenyl)propyl]-5-methoxyaniline is sourced from PubChem (CID 115994440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).