[(2S)-1-amino-1-oxopropan-2-yl]-[2-(4-bromophenoxy)ethyl]-methylazanium

C12H18BrN2O2+ — CID 8842341

IUPAC[(2S)-1-amino-1-oxopropan-2-yl]-[2-(4-bromophenoxy)ethyl]-methylazanium
SMILESC[C@@H](C(N)=O)[NH+](C)CCOc1ccc(Br)cc1
InChIInChI=1S/C12H17BrN2O2/c1-9(12(14)16)15(2)7-8-17-11-5-3-10(13)4-6-11/h3-6,9H,7-8H2,1-2H3,(H2,14,16)/p+1/t9-/m0/s1
InChIKeyBETRBCAFMXHLNJ-VIFPVBQESA-O
MW302.19 g/mol
LogP0.22
Rot. Bonds6

About [(2S)-1-amino-1-oxopropan-2-yl]-[2-(4-bromophenoxy)ethyl]-methylazanium

[(2S)-1-amino-1-oxopropan-2-yl]-[2-(4-bromophenoxy)ethyl]-methylazanium (PubChem CID 8842341) has the molecular formula C12H18BrN2O2+ and a molecular weight of 302.19 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl]-[2-(4-bromophenoxy)ethyl]-methylazanium.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl]-[2-(4-bromophenoxy)ethyl]-methylazanium
PubChem CID8842341
Molecular FormulaC12H18BrN2O2+
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl]-[2-(4-bromophenoxy)ethyl]-methylazanium
SMILESC[C@@H](C(N)=O)[NH+](C)CCOc1ccc(Br)cc1
InChIInChI=1S/C12H17BrN2O2/c1-9(12(14)16)15(2)7-8-17-11-5-3-10(13)4-6-11/h3-6,9H,7-8H2,1-2H3,(H2,14,16)/p+1/t9-/m0/s1
InChIKeyBETRBCAFMXHLNJ-VIFPVBQESA-O
XLogP0.22
TPSA56.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(2S)-1-amino-1-oxopropan-2-yl]-[2-(4-bromophenoxy)ethyl]-methylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-bromophenoxy)ethyl-[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methylazanium
CID 8842327
(2R)-2-(4-bromophenoxy)propanamide
CID 974910
4-(4-bromophenoxy)butan-2-ol
CID 112686550
2-(4-bromophenoxy)ethyl-methyl-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]azanium
CID 8842511
2-[2-(4-bromophenoxy)ethyl-(2-methylpropyl)amino]acetamide
CID 54942583
(4S)-5-(4-bromophenoxy)-4-methylpentanamide
CID 167532767
[(2R)-1-amino-1-oxopropan-2-yl]-[[5-(4-bromophenyl)furan-2-yl]methyl]-methylazanium
CID 8596617
3-(4-bromophenoxy)-N-(2-methylpropoxy)propanamide
CID 115409803
propan-2-yl 4-(4-bromophenoxy)-2,3-dimethylbutanoate
CID 146594299
2-[2-[2-[2-(4-bromophenoxy)ethoxy]ethoxy]ethoxy]ethyl hydrogen carbonate
CID 153491025
4-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 20984535
3-(4-bromophenoxy)-N-(1-hydroxypropan-2-yl)propanamide
CID 43427807

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl]-[2-(4-bromophenoxy)ethyl]-methylazanium?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl]-[2-(4-bromophenoxy)ethyl]-methylazanium (CID 8842341) is [(2S)-1-amino-1-oxopropan-2-yl]-[2-(4-bromophenoxy)ethyl]-methylazanium.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl]-[2-(4-bromophenoxy)ethyl]-methylazanium?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl]-[2-(4-bromophenoxy)ethyl]-methylazanium is C[C@@H](C(N)=O)[NH+](C)CCOc1ccc(Br)cc1.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl]-[2-(4-bromophenoxy)ethyl]-methylazanium?
The InChIKey is BETRBCAFMXHLNJ-VIFPVBQESA-O. The full InChI is InChI=1S/C12H17BrN2O2/c1-9(12(14)16)15(2)7-8-17-11-5-3-10(13)4-6-11/h3-6,9H,7-8H2,1-2H3,(H2,14,16)/p+1/t9-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl]-[2-(4-bromophenoxy)ethyl]-methylazanium?
[(2S)-1-amino-1-oxopropan-2-yl]-[2-(4-bromophenoxy)ethyl]-methylazanium has a molecular weight of 302.19 g/mol, XLogP of 0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl]-[2-(4-bromophenoxy)ethyl]-methylazanium is sourced from PubChem (CID 8842341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).