[(1S)-1-(3-bromo-4-ethylphenyl)-3-ethoxy-3-oxopropyl]azanium

C13H19BrNO2+ — CID 7046994

IUPAC[(1S)-1-(3-bromo-4-ethylphenyl)-3-ethoxy-3-oxopropyl]azanium
SMILESCCOC(=O)C[C@H]([NH3+])c1ccc(CC)c(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-3-9-5-6-10(7-11(9)14)12(15)8-13(16)17-4-2/h5-7,12H,3-4,8,15H2,1-2H3/p+1/t12-/m0/s1
InChIKeyRXSFWGRJYSOXPA-LBPRGKRZSA-O
MW301.20 g/mol
LogP2.25
Rot. Bonds5

About [(1S)-1-(3-bromo-4-ethylphenyl)-3-ethoxy-3-oxopropyl]azanium

[(1S)-1-(3-bromo-4-ethylphenyl)-3-ethoxy-3-oxopropyl]azanium (PubChem CID 7046994) has the molecular formula C13H19BrNO2+ and a molecular weight of 301.20 g/mol. Its IUPAC name is [(1S)-1-(3-bromo-4-ethylphenyl)-3-ethoxy-3-oxopropyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(3-bromo-4-ethylphenyl)-3-ethoxy-3-oxopropyl]azanium
PubChem CID7046994
Molecular FormulaC13H19BrNO2+
Molecular Weight301.20 g/mol
Exact Mass300.06
IUPAC Name[(1S)-1-(3-bromo-4-ethylphenyl)-3-ethoxy-3-oxopropyl]azanium
SMILESCCOC(=O)C[C@H]([NH3+])c1ccc(CC)c(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-3-9-5-6-10(7-11(9)14)12(15)8-13(16)17-4-2/h5-7,12H,3-4,8,15H2,1-2H3/p+1/t12-/m0/s1
InChIKeyRXSFWGRJYSOXPA-LBPRGKRZSA-O
XLogP2.25
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S)-1-(3-bromo-4-phenylmethoxyphenyl)-3-ethoxy-3-oxopropyl]azanium
CID 7018598
[(1R)-3-ethoxy-3-oxo-1-(4-propan-2-ylphenyl)propyl]azanium
CID 7022712
ethyl 2-(3-bromo-4-ethylphenyl)acetate
CID 82643388
[3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]azanium
CID 4201976
[(1R)-3-ethoxy-1-(3-ethoxy-4-methoxyphenyl)-3-oxopropyl]azanium
CID 7447456
[(1R)-3-ethoxy-1-(furan-3-yl)-3-oxopropyl]azanium
CID 7015544
ethyl 2-(4-amino-2-bromophenyl)acetate
CID 170997064
ethyl 2-(2-bromo-4-iodophenyl)acetate
CID 131871493
ethyl (3R)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate
CID 171200015
ethyl 3-(3-bromo-4-methylphenyl)-3-(diethylamino)propanoate
CID 105403472
ethyl 4-amino-4-(3-bromo-4-fluorophenyl)butanoate
CID 79735551
[(1S)-3-ethoxy-3-oxo-1-(3-phenylmethoxyphenyl)propyl]azanium
CID 7046970

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-bromo-4-ethylphenyl)-3-ethoxy-3-oxopropyl]azanium?
The IUPAC name of [(1S)-1-(3-bromo-4-ethylphenyl)-3-ethoxy-3-oxopropyl]azanium (CID 7046994) is [(1S)-1-(3-bromo-4-ethylphenyl)-3-ethoxy-3-oxopropyl]azanium.
What is the SMILES notation for [(1S)-1-(3-bromo-4-ethylphenyl)-3-ethoxy-3-oxopropyl]azanium?
The canonical SMILES for [(1S)-1-(3-bromo-4-ethylphenyl)-3-ethoxy-3-oxopropyl]azanium is CCOC(=O)C[C@H]([NH3+])c1ccc(CC)c(Br)c1.
What is the InChIKey of [(1S)-1-(3-bromo-4-ethylphenyl)-3-ethoxy-3-oxopropyl]azanium?
The InChIKey is RXSFWGRJYSOXPA-LBPRGKRZSA-O. The full InChI is InChI=1S/C13H18BrNO2/c1-3-9-5-6-10(7-11(9)14)12(15)8-13(16)17-4-2/h5-7,12H,3-4,8,15H2,1-2H3/p+1/t12-/m0/s1.
What are the key properties of [(1S)-1-(3-bromo-4-ethylphenyl)-3-ethoxy-3-oxopropyl]azanium?
[(1S)-1-(3-bromo-4-ethylphenyl)-3-ethoxy-3-oxopropyl]azanium has a molecular weight of 301.20 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-bromo-4-ethylphenyl)-3-ethoxy-3-oxopropyl]azanium is sourced from PubChem (CID 7046994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).