2-(2-amino-N-benzyl-5-bromo-4-fluoroanilino)ethanol

C15H16BrFN2O — CID 116735819

IUPAC2-(2-amino-N-benzyl-5-bromo-4-fluoroanilino)ethanol
SMILESNc1cc(F)c(Br)cc1N(CCO)Cc1ccccc1
InChIInChI=1S/C15H16BrFN2O/c16-12-8-15(14(18)9-13(12)17)19(6-7-20)10-11-4-2-1-3-5-11/h1-5,8-9,20H,6-7,10,18H2
InChIKeyVUCFQFYFVPNRPG-UHFFFAOYSA-N
MW339.21 g/mol
LogP3.17
Rot. Bonds5

About 2-(2-amino-N-benzyl-5-bromo-4-fluoroanilino)ethanol

2-(2-amino-N-benzyl-5-bromo-4-fluoroanilino)ethanol (PubChem CID 116735819) has the molecular formula C15H16BrFN2O and a molecular weight of 339.21 g/mol. Its IUPAC name is 2-(2-amino-N-benzyl-5-bromo-4-fluoroanilino)ethanol.

Molecular Properties

Compound Name2-(2-amino-N-benzyl-5-bromo-4-fluoroanilino)ethanol
PubChem CID116735819
Molecular FormulaC15H16BrFN2O
Molecular Weight339.21 g/mol
Exact Mass338.04
IUPAC Name2-(2-amino-N-benzyl-5-bromo-4-fluoroanilino)ethanol
SMILESNc1cc(F)c(Br)cc1N(CCO)Cc1ccccc1
InChIInChI=1S/C15H16BrFN2O/c16-12-8-15(14(18)9-13(12)17)19(6-7-20)10-11-4-2-1-3-5-11/h1-5,8-9,20H,6-7,10,18H2
InChIKeyVUCFQFYFVPNRPG-UHFFFAOYSA-N
XLogP3.17
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-N-benzyl-5-chloroanilino)ethanol
CID 115468874
2-[3-amino-4-[benzyl(2-hydroxyethyl)amino]phenyl]acetic acid
CID 165453038
1-N-benzyl-4-bromo-1-N-cyclopropyl-5-fluorobenzene-1,2-diamine
CID 66112076
2-[benzyl(2-hydroxyethyl)amino]-6-fluorobenzenecarbothioamide
CID 79517544
2-[benzyl(2-hydroxyethyl)amino]-6-bromobenzenecarboximidamide
CID 114883755
2-[2-amino-4,5-difluoro-N-(2,2,2-trifluoroethyl)anilino]ethanol
CID 112751860
2-[2-[benzyl(2-hydroxyethyl)amino]-4-fluorophenyl]acetamide
CID 140564775
4-bromo-2-fluoro-5-methylaniline;N,N-dibenzyl-4-bromo-2-fluoro-5-methylaniline
CID 160989196
4-bromo-5-fluoro-2-N-methyl-2-N-[(4-methylphenyl)methyl]benzene-1,2-diamine
CID 116735313
2-[benzyl(2-hydroxyethyl)amino]-4-bromobenzonitrile
CID 114901754
2-amino-5-[benzyl(2-hydroxyethyl)amino]benzonitrile
CID 115499378
2-[benzyl-(5-bromo-2-hydrazinylpyrimidin-4-yl)amino]ethanol
CID 80908270

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-N-benzyl-5-bromo-4-fluoroanilino)ethanol?
The IUPAC name of 2-(2-amino-N-benzyl-5-bromo-4-fluoroanilino)ethanol (CID 116735819) is 2-(2-amino-N-benzyl-5-bromo-4-fluoroanilino)ethanol.
What is the SMILES notation for 2-(2-amino-N-benzyl-5-bromo-4-fluoroanilino)ethanol?
The canonical SMILES for 2-(2-amino-N-benzyl-5-bromo-4-fluoroanilino)ethanol is Nc1cc(F)c(Br)cc1N(CCO)Cc1ccccc1.
What is the InChIKey of 2-(2-amino-N-benzyl-5-bromo-4-fluoroanilino)ethanol?
The InChIKey is VUCFQFYFVPNRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2O/c16-12-8-15(14(18)9-13(12)17)19(6-7-20)10-11-4-2-1-3-5-11/h1-5,8-9,20H,6-7,10,18H2.
What are the key properties of 2-(2-amino-N-benzyl-5-bromo-4-fluoroanilino)ethanol?
2-(2-amino-N-benzyl-5-bromo-4-fluoroanilino)ethanol has a molecular weight of 339.21 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-N-benzyl-5-bromo-4-fluoroanilino)ethanol is sourced from PubChem (CID 116735819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).