1-(4-amino-2-bromo-5-fluoroanilino)-3-butoxypropan-2-ol;ethane

C15H26BrFN2O2 — CID 156821729

IUPAC1-(4-amino-2-bromo-5-fluoroanilino)-3-butoxypropan-2-ol;ethane
SMILESCC.CCCCOCC(O)CNc1cc(F)c(N)cc1Br
InChIInChI=1S/C13H20BrFN2O2.C2H6/c1-2-3-4-19-8-9(18)7-17-13-6-11(15)12(16)5-10(13)14;1-2/h5-6,9,17-18H,2-4,7-8,16H2,1H3;1-2H3
InChIKeyGRYJBYPHUZVCDI-UHFFFAOYSA-N
MW365.29 g/mol
LogP3.79
Rot. Bonds8

About 1-(4-amino-2-bromo-5-fluoroanilino)-3-butoxypropan-2-ol;ethane

1-(4-amino-2-bromo-5-fluoroanilino)-3-butoxypropan-2-ol;ethane (PubChem CID 156821729) has the molecular formula C15H26BrFN2O2 and a molecular weight of 365.29 g/mol. Its IUPAC name is 1-(4-amino-2-bromo-5-fluoroanilino)-3-butoxypropan-2-ol;ethane.

Molecular Properties

Compound Name1-(4-amino-2-bromo-5-fluoroanilino)-3-butoxypropan-2-ol;ethane
PubChem CID156821729
Molecular FormulaC15H26BrFN2O2
Molecular Weight365.29 g/mol
Exact Mass364.12
IUPAC Name1-(4-amino-2-bromo-5-fluoroanilino)-3-butoxypropan-2-ol;ethane
SMILESCC.CCCCOCC(O)CNc1cc(F)c(N)cc1Br
InChIInChI=1S/C13H20BrFN2O2.C2H6/c1-2-3-4-19-8-9(18)7-17-13-6-11(15)12(16)5-10(13)14;1-2/h5-6,9,17-18H,2-4,7-8,16H2,1H3;1-2H3
InChIKeyGRYJBYPHUZVCDI-UHFFFAOYSA-N
XLogP3.79
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butoxy-3-[2-[(3-butoxy-2-hydroxypropyl)amino]anilino]propan-2-ol
CID 155231393
1-(5-bromo-2-fluoroanilino)-3-hexoxypropan-2-ol
CID 60910056
1-(2-butoxyethoxy)-3-(2-fluoro-5-methylanilino)propan-2-ol
CID 60901744
1-(2,4-difluoroanilino)-3-hexoxypropan-2-ol
CID 60901251
1-(5-chloro-2-fluoroanilino)-3-hexoxypropan-2-ol
CID 60908651
1-(2-fluoroanilino)-3-hexoxypropan-2-ol
CID 60898941
1-(4-bromo-2,6-dimethylanilino)-3-butoxypropan-2-ol
CID 107262525
1-(2-amino-5-bromo-4-fluoroanilino)-3-methoxypropan-2-ol
CID 116735989
1-(4-bromo-3-methylanilino)-3-butoxypropan-2-ol
CID 107262463
1-(2-butoxyethoxy)-3-(2-chloro-5-fluoroanilino)propan-2-ol
CID 107528089
1-(2-butoxyethoxy)-3-(3,5-dimethylanilino)propan-2-ol
CID 60901639
1-(4-bromo-2,3-dichloroanilino)-3-hexoxypropan-2-ol
CID 107788952

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-bromo-5-fluoroanilino)-3-butoxypropan-2-ol;ethane?
The IUPAC name of 1-(4-amino-2-bromo-5-fluoroanilino)-3-butoxypropan-2-ol;ethane (CID 156821729) is 1-(4-amino-2-bromo-5-fluoroanilino)-3-butoxypropan-2-ol;ethane.
What is the SMILES notation for 1-(4-amino-2-bromo-5-fluoroanilino)-3-butoxypropan-2-ol;ethane?
The canonical SMILES for 1-(4-amino-2-bromo-5-fluoroanilino)-3-butoxypropan-2-ol;ethane is CC.CCCCOCC(O)CNc1cc(F)c(N)cc1Br.
What is the InChIKey of 1-(4-amino-2-bromo-5-fluoroanilino)-3-butoxypropan-2-ol;ethane?
The InChIKey is GRYJBYPHUZVCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrFN2O2.C2H6/c1-2-3-4-19-8-9(18)7-17-13-6-11(15)12(16)5-10(13)14;1-2/h5-6,9,17-18H,2-4,7-8,16H2,1H3;1-2H3.
What are the key properties of 1-(4-amino-2-bromo-5-fluoroanilino)-3-butoxypropan-2-ol;ethane?
1-(4-amino-2-bromo-5-fluoroanilino)-3-butoxypropan-2-ol;ethane has a molecular weight of 365.29 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-bromo-5-fluoroanilino)-3-butoxypropan-2-ol;ethane is sourced from PubChem (CID 156821729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).