1-[(5-bromo-2-fluorophenyl)methylamino]-3-(2-methoxyethoxy)propan-2-ol

C13H19BrFNO3 — CID 106989579

IUPAC1-[(5-bromo-2-fluorophenyl)methylamino]-3-(2-methoxyethoxy)propan-2-ol
SMILESCOCCOCC(O)CNCc1cc(Br)ccc1F
InChIInChI=1S/C13H19BrFNO3/c1-18-4-5-19-9-12(17)8-16-7-10-6-11(14)2-3-13(10)15/h2-3,6,12,16-17H,4-5,7-9H2,1H3
InChIKeyXAYCRGJIYOWIBC-UHFFFAOYSA-N
MW336.20 g/mol
LogP1.70
Rot. Bonds9

About 1-[(5-bromo-2-fluorophenyl)methylamino]-3-(2-methoxyethoxy)propan-2-ol

1-[(5-bromo-2-fluorophenyl)methylamino]-3-(2-methoxyethoxy)propan-2-ol (PubChem CID 106989579) has the molecular formula C13H19BrFNO3 and a molecular weight of 336.20 g/mol. Its IUPAC name is 1-[(5-bromo-2-fluorophenyl)methylamino]-3-(2-methoxyethoxy)propan-2-ol.

Molecular Properties

Compound Name1-[(5-bromo-2-fluorophenyl)methylamino]-3-(2-methoxyethoxy)propan-2-ol
PubChem CID106989579
Molecular FormulaC13H19BrFNO3
Molecular Weight336.20 g/mol
Exact Mass335.05
IUPAC Name1-[(5-bromo-2-fluorophenyl)methylamino]-3-(2-methoxyethoxy)propan-2-ol
SMILESCOCCOCC(O)CNCc1cc(Br)ccc1F
InChIInChI=1S/C13H19BrFNO3/c1-18-4-5-19-9-12(17)8-16-7-10-6-11(14)2-3-13(10)15/h2-3,6,12,16-17H,4-5,7-9H2,1H3
InChIKeyXAYCRGJIYOWIBC-UHFFFAOYSA-N
XLogP1.70
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.20
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,5-difluorophenyl)methylamino]-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 63794811
1-(5-bromo-2-fluorophenyl)-3-propoxypropan-2-ol
CID 62607672
3-[(5-bromo-2-fluorophenyl)methylamino]-2-hydroxypropanamide
CID 106170380
1-(benzylamino)-3-(2-methoxyethoxy)propan-2-ol
CID 106989015
N-[(5-bromo-2-fluorophenyl)methyl]-3-chloro-2-methylpropan-1-amine
CID 65037198
N-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 28726559
1-[(5-bromo-2-fluorophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 62014573
3-amino-4-[(5-bromo-2-fluorophenyl)methylamino]butanoic acid
CID 115241706
1-[[2-hydroxy-3-(2-methoxyethoxy)propyl]amino]butan-2-ol
CID 106990539
1-(5-bromo-2-fluoroanilino)-3-hexoxypropan-2-ol
CID 60910056
N-[(5-bromo-2-fluorophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
CID 113258310
N-[(5-bromo-2-fluorophenyl)methyl]-2-butoxyethanamine
CID 61168889

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-fluorophenyl)methylamino]-3-(2-methoxyethoxy)propan-2-ol?
The IUPAC name of 1-[(5-bromo-2-fluorophenyl)methylamino]-3-(2-methoxyethoxy)propan-2-ol (CID 106989579) is 1-[(5-bromo-2-fluorophenyl)methylamino]-3-(2-methoxyethoxy)propan-2-ol.
What is the SMILES notation for 1-[(5-bromo-2-fluorophenyl)methylamino]-3-(2-methoxyethoxy)propan-2-ol?
The canonical SMILES for 1-[(5-bromo-2-fluorophenyl)methylamino]-3-(2-methoxyethoxy)propan-2-ol is COCCOCC(O)CNCc1cc(Br)ccc1F.
What is the InChIKey of 1-[(5-bromo-2-fluorophenyl)methylamino]-3-(2-methoxyethoxy)propan-2-ol?
The InChIKey is XAYCRGJIYOWIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNO3/c1-18-4-5-19-9-12(17)8-16-7-10-6-11(14)2-3-13(10)15/h2-3,6,12,16-17H,4-5,7-9H2,1H3.
What are the key properties of 1-[(5-bromo-2-fluorophenyl)methylamino]-3-(2-methoxyethoxy)propan-2-ol?
1-[(5-bromo-2-fluorophenyl)methylamino]-3-(2-methoxyethoxy)propan-2-ol has a molecular weight of 336.20 g/mol, XLogP of 1.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-fluorophenyl)methylamino]-3-(2-methoxyethoxy)propan-2-ol is sourced from PubChem (CID 106989579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).