1-(2-amino-4-bromo-5-fluoro-N-methylanilino)-3-methoxypropan-2-ol

C11H16BrFN2O2 — CID 66109747

IUPAC1-(2-amino-4-bromo-5-fluoro-N-methylanilino)-3-methoxypropan-2-ol
SMILESCOCC(O)CN(C)c1cc(F)c(Br)cc1N
InChIInChI=1S/C11H16BrFN2O2/c1-15(5-7(16)6-17-2)11-4-9(13)8(12)3-10(11)14/h3-4,7,16H,5-6,14H2,1-2H3
InChIKeyGSPJBNXTEBMDGB-UHFFFAOYSA-N
MW307.16 g/mol
LogP1.61
Rot. Bonds5

About 1-(2-amino-4-bromo-5-fluoro-N-methylanilino)-3-methoxypropan-2-ol

1-(2-amino-4-bromo-5-fluoro-N-methylanilino)-3-methoxypropan-2-ol (PubChem CID 66109747) has the molecular formula C11H16BrFN2O2 and a molecular weight of 307.16 g/mol. Its IUPAC name is 1-(2-amino-4-bromo-5-fluoro-N-methylanilino)-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-(2-amino-4-bromo-5-fluoro-N-methylanilino)-3-methoxypropan-2-ol
PubChem CID66109747
Molecular FormulaC11H16BrFN2O2
Molecular Weight307.16 g/mol
Exact Mass306.04
IUPAC Name1-(2-amino-4-bromo-5-fluoro-N-methylanilino)-3-methoxypropan-2-ol
SMILESCOCC(O)CN(C)c1cc(F)c(Br)cc1N
InChIInChI=1S/C11H16BrFN2O2/c1-15(5-7(16)6-17-2)11-4-9(13)8(12)3-10(11)14/h3-4,7,16H,5-6,14H2,1-2H3
InChIKeyGSPJBNXTEBMDGB-UHFFFAOYSA-N
XLogP1.61
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.16
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-N,4,5-trimethylanilino)-3-methoxypropan-2-ol
CID 114281243
1-(2-amino-4,5-dimethoxy-N-methylanilino)-3-methoxypropan-2-ol
CID 83001363
1-(4-amino-2,6-difluoro-N-methylanilino)-3-methoxypropan-2-ol
CID 54993188
1-[4-[(1R)-1-aminoethyl]-2-bromo-N-methylanilino]-3-methoxypropan-2-ol
CID 55188528
1-(2-amino-5-bromo-4-fluoroanilino)-3-methoxypropan-2-ol
CID 116735989
4-bromo-1-N-[2-(dimethylamino)ethyl]-5-fluoro-1-N-methylbenzene-1,2-diamine
CID 66111537
3-bromo-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide
CID 82804546
ethyl 4-amino-3-[(2-hydroxy-3-methoxypropyl)-methylamino]benzoate
CID 82785489
1-[4-fluoro-2-[(1R)-1-hydroxyethyl]-N-methylanilino]-3-methoxypropan-2-ol
CID 63372729
1-[5-bromo-2-(hydroxymethyl)-N-methylanilino]-3-methoxypropan-2-ol
CID 54994295
4-bromo-3-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide
CID 103880498
1-(2-amino-3-methoxy-N-methylanilino)-3-methoxypropan-2-ol
CID 113392602

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-bromo-5-fluoro-N-methylanilino)-3-methoxypropan-2-ol?
The IUPAC name of 1-(2-amino-4-bromo-5-fluoro-N-methylanilino)-3-methoxypropan-2-ol (CID 66109747) is 1-(2-amino-4-bromo-5-fluoro-N-methylanilino)-3-methoxypropan-2-ol.
What is the SMILES notation for 1-(2-amino-4-bromo-5-fluoro-N-methylanilino)-3-methoxypropan-2-ol?
The canonical SMILES for 1-(2-amino-4-bromo-5-fluoro-N-methylanilino)-3-methoxypropan-2-ol is COCC(O)CN(C)c1cc(F)c(Br)cc1N.
What is the InChIKey of 1-(2-amino-4-bromo-5-fluoro-N-methylanilino)-3-methoxypropan-2-ol?
The InChIKey is GSPJBNXTEBMDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrFN2O2/c1-15(5-7(16)6-17-2)11-4-9(13)8(12)3-10(11)14/h3-4,7,16H,5-6,14H2,1-2H3.
What are the key properties of 1-(2-amino-4-bromo-5-fluoro-N-methylanilino)-3-methoxypropan-2-ol?
1-(2-amino-4-bromo-5-fluoro-N-methylanilino)-3-methoxypropan-2-ol has a molecular weight of 307.16 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-bromo-5-fluoro-N-methylanilino)-3-methoxypropan-2-ol is sourced from PubChem (CID 66109747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).