2-(3-bromophenyl)acetate;[(1R)-1-phenylethyl]azanium

C16H18BrNO2 — CID 139147193

IUPAC2-(3-bromophenyl)acetate;[(1R)-1-phenylethyl]azanium
SMILESC[C@@H]([NH3+])c1ccccc1.O=C([O-])Cc1cccc(Br)c1
InChIInChI=1S/C8H7BrO2.C8H11N/c9-7-3-1-2-6(4-7)5-8(10)11;1-7(9)8-5-3-2-4-6-8/h1-4H,5H2,(H,10,11);2-7H,9H2,1H3/t;7-/m.1/s1
InChIKeyUXAVOOVEADUOMK-HMZWWLAASA-N
MW336.23 g/mol
LogP1.73
Rot. Bonds3

About 2-(3-bromophenyl)acetate;[(1R)-1-phenylethyl]azanium

2-(3-bromophenyl)acetate;[(1R)-1-phenylethyl]azanium (PubChem CID 139147193) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 2-(3-bromophenyl)acetate;[(1R)-1-phenylethyl]azanium.

Molecular Properties

Compound Name2-(3-bromophenyl)acetate;[(1R)-1-phenylethyl]azanium
PubChem CID139147193
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name2-(3-bromophenyl)acetate;[(1R)-1-phenylethyl]azanium
SMILESC[C@@H]([NH3+])c1ccccc1.O=C([O-])Cc1cccc(Br)c1
InChIInChI=1S/C8H7BrO2.C8H11N/c9-7-3-1-2-6(4-7)5-8(10)11;1-7(9)8-5-3-2-4-6-8/h1-4H,5H2,(H,10,11);2-7H,9H2,1H3/t;7-/m.1/s1
InChIKeyUXAVOOVEADUOMK-HMZWWLAASA-N
XLogP1.73
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chlorophenyl)acetate;[(1S)-1-phenylethyl]azanium
CID 139147195
2-(3-bromophenyl)acetate
CID 3608673
(2S)-2-(4-bromophenyl)propanoate;[(1R)-1-phenylethyl]azanium
CID 86609664
N-[(1S)-1-(3-bromophenyl)ethyl]-2-phenylacetamide
CID 28558064
2-[3-(carboxylatomethyl)phenyl]acetate
CID 6931669
2-(3-bromophenyl)-N-[(3-methylphenyl)-phenylmethyl]acetamide
CID 133189902
2-(3-bromophenyl)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 133189879
bromo 2-(3-bromophenyl)acetate
CID 174910278
1-(3-bromophenyl)-4-methylpentan-3-one
CID 43175847
1-(3-bromophenyl)-3-propan-2-yloxypropan-2-one
CID 79566730
2-(3-bromophenyl)-N-methyl-N-phenylacetamide
CID 22341541
1-(3-bromophenyl)-3-phenylsulfanylpropan-2-one
CID 65141916

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)acetate;[(1R)-1-phenylethyl]azanium?
The IUPAC name of 2-(3-bromophenyl)acetate;[(1R)-1-phenylethyl]azanium (CID 139147193) is 2-(3-bromophenyl)acetate;[(1R)-1-phenylethyl]azanium.
What is the SMILES notation for 2-(3-bromophenyl)acetate;[(1R)-1-phenylethyl]azanium?
The canonical SMILES for 2-(3-bromophenyl)acetate;[(1R)-1-phenylethyl]azanium is C[C@@H]([NH3+])c1ccccc1.O=C([O-])Cc1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)acetate;[(1R)-1-phenylethyl]azanium?
The InChIKey is UXAVOOVEADUOMK-HMZWWLAASA-N. The full InChI is InChI=1S/C8H7BrO2.C8H11N/c9-7-3-1-2-6(4-7)5-8(10)11;1-7(9)8-5-3-2-4-6-8/h1-4H,5H2,(H,10,11);2-7H,9H2,1H3/t;7-/m.1/s1.
What are the key properties of 2-(3-bromophenyl)acetate;[(1R)-1-phenylethyl]azanium?
2-(3-bromophenyl)acetate;[(1R)-1-phenylethyl]azanium has a molecular weight of 336.23 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)acetate;[(1R)-1-phenylethyl]azanium is sourced from PubChem (CID 139147193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).