[(2S)-1-anilino-1-oxopropan-2-yl]-[(2-bromophenyl)methyl]-methylazanium

C17H20BrN2O+ — CID 8515511

IUPAC[(2S)-1-anilino-1-oxopropan-2-yl]-[(2-bromophenyl)methyl]-methylazanium
SMILESC[C@@H](C(=O)Nc1ccccc1)[NH+](C)Cc1ccccc1Br
InChIInChI=1S/C17H19BrN2O/c1-13(17(21)19-15-9-4-3-5-10-15)20(2)12-14-8-6-7-11-16(14)18/h3-11,13H,12H2,1-2H3,(H,19,21)/p+1/t13-/m0/s1
InChIKeyNSXRKOXNFOCQRY-ZDUSSCGKSA-O
MW348.26 g/mol
LogP2.49
Rot. Bonds5

About [(2S)-1-anilino-1-oxopropan-2-yl]-[(2-bromophenyl)methyl]-methylazanium

[(2S)-1-anilino-1-oxopropan-2-yl]-[(2-bromophenyl)methyl]-methylazanium (PubChem CID 8515511) has the molecular formula C17H20BrN2O+ and a molecular weight of 348.26 g/mol. Its IUPAC name is [(2S)-1-anilino-1-oxopropan-2-yl]-[(2-bromophenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[(2S)-1-anilino-1-oxopropan-2-yl]-[(2-bromophenyl)methyl]-methylazanium
PubChem CID8515511
Molecular FormulaC17H20BrN2O+
Molecular Weight348.26 g/mol
Exact Mass347.08
IUPAC Name[(2S)-1-anilino-1-oxopropan-2-yl]-[(2-bromophenyl)methyl]-methylazanium
SMILESC[C@@H](C(=O)Nc1ccccc1)[NH+](C)Cc1ccccc1Br
InChIInChI=1S/C17H19BrN2O/c1-13(17(21)19-15-9-4-3-5-10-15)20(2)12-14-8-6-7-11-16(14)18/h3-11,13H,12H2,1-2H3,(H,19,21)/p+1/t13-/m0/s1
InChIKeyNSXRKOXNFOCQRY-ZDUSSCGKSA-O
XLogP2.49
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(2-bromophenyl)methyl-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylazanium
CID 8515487
(2-bromophenyl)methyl-methyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium
CID 8515540
[(2S)-1-anilino-1-oxopropan-2-yl]-(furan-2-ylmethyl)-methylazanium
CID 9332217
[(2S)-1-anilino-1-oxopropan-2-yl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 8805602
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]-[(2-fluorophenyl)methyl]-methylazanium
CID 8517771
[(2S)-1-anilino-1-oxopropan-2-yl]-(1,3-benzodioxol-5-ylmethyl)-methylazanium
CID 8747771
benzyl-[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9274622
benzyl-[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 9274599
(2S)-2-(2-bromophenoxy)-N-phenylpropanamide
CID 7394881
(2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]azanium
CID 9356868
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-[(2-fluorophenyl)methyl]-methylazanium
CID 8517814
benzyl-[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9274685

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl]-[(2-bromophenyl)methyl]-methylazanium?
The IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl]-[(2-bromophenyl)methyl]-methylazanium (CID 8515511) is [(2S)-1-anilino-1-oxopropan-2-yl]-[(2-bromophenyl)methyl]-methylazanium.
What is the SMILES notation for [(2S)-1-anilino-1-oxopropan-2-yl]-[(2-bromophenyl)methyl]-methylazanium?
The canonical SMILES for [(2S)-1-anilino-1-oxopropan-2-yl]-[(2-bromophenyl)methyl]-methylazanium is C[C@@H](C(=O)Nc1ccccc1)[NH+](C)Cc1ccccc1Br.
What is the InChIKey of [(2S)-1-anilino-1-oxopropan-2-yl]-[(2-bromophenyl)methyl]-methylazanium?
The InChIKey is NSXRKOXNFOCQRY-ZDUSSCGKSA-O. The full InChI is InChI=1S/C17H19BrN2O/c1-13(17(21)19-15-9-4-3-5-10-15)20(2)12-14-8-6-7-11-16(14)18/h3-11,13H,12H2,1-2H3,(H,19,21)/p+1/t13-/m0/s1.
What are the key properties of [(2S)-1-anilino-1-oxopropan-2-yl]-[(2-bromophenyl)methyl]-methylazanium?
[(2S)-1-anilino-1-oxopropan-2-yl]-[(2-bromophenyl)methyl]-methylazanium has a molecular weight of 348.26 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-anilino-1-oxopropan-2-yl]-[(2-bromophenyl)methyl]-methylazanium is sourced from PubChem (CID 8515511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).