[(2S)-2-(2-bromobenzoyl)oxypropyl]-diethylazanium

C14H21BrNO2+ — CID 2430585

IUPAC[(2S)-2-(2-bromobenzoyl)oxypropyl]-diethylazanium
SMILESCC[NH+](CC)C[C@H](C)OC(=O)c1ccccc1Br
InChIInChI=1S/C14H20BrNO2/c1-4-16(5-2)10-11(3)18-14(17)12-8-6-7-9-13(12)15/h6-9,11H,4-5,10H2,1-3H3/p+1/t11-/m0/s1
InChIKeyIFQMPBHWWXUCSO-NSHDSACASA-O
MW315.23 g/mol
LogP1.92
Rot. Bonds6

About [(2S)-2-(2-bromobenzoyl)oxypropyl]-diethylazanium

[(2S)-2-(2-bromobenzoyl)oxypropyl]-diethylazanium (PubChem CID 2430585) has the molecular formula C14H21BrNO2+ and a molecular weight of 315.23 g/mol. Its IUPAC name is [(2S)-2-(2-bromobenzoyl)oxypropyl]-diethylazanium.

Molecular Properties

Compound Name[(2S)-2-(2-bromobenzoyl)oxypropyl]-diethylazanium
PubChem CID2430585
Molecular FormulaC14H21BrNO2+
Molecular Weight315.23 g/mol
Exact Mass314.08
IUPAC Name[(2S)-2-(2-bromobenzoyl)oxypropyl]-diethylazanium
SMILESCC[NH+](CC)C[C@H](C)OC(=O)c1ccccc1Br
InChIInChI=1S/C14H20BrNO2/c1-4-16(5-2)10-11(3)18-14(17)12-8-6-7-9-13(12)15/h6-9,11H,4-5,10H2,1-3H3/p+1/t11-/m0/s1
InChIKeyIFQMPBHWWXUCSO-NSHDSACASA-O
XLogP1.92
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 9412570
1-piperidin-1-ylpropan-2-yl 2-bromobenzoate
CID 2912544
1-[benzyl(methyl)amino]propan-2-yl 2-bromobenzoate;hydrochloride
CID 17065283
[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 2-bromobenzoate
CID 7066422
ethane;propyl 2-bromobenzoate
CID 90697369
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-bromobenzoate
CID 2623941
4-methylpentan-2-yl 2-aminobenzoate
CID 61278616
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 47004055
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476787
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476764
[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromobenzoate
CID 2416256
1-O-methyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate
CID 6424485

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(2-bromobenzoyl)oxypropyl]-diethylazanium?
The IUPAC name of [(2S)-2-(2-bromobenzoyl)oxypropyl]-diethylazanium (CID 2430585) is [(2S)-2-(2-bromobenzoyl)oxypropyl]-diethylazanium.
What is the SMILES notation for [(2S)-2-(2-bromobenzoyl)oxypropyl]-diethylazanium?
The canonical SMILES for [(2S)-2-(2-bromobenzoyl)oxypropyl]-diethylazanium is CC[NH+](CC)C[C@H](C)OC(=O)c1ccccc1Br.
What is the InChIKey of [(2S)-2-(2-bromobenzoyl)oxypropyl]-diethylazanium?
The InChIKey is IFQMPBHWWXUCSO-NSHDSACASA-O. The full InChI is InChI=1S/C14H20BrNO2/c1-4-16(5-2)10-11(3)18-14(17)12-8-6-7-9-13(12)15/h6-9,11H,4-5,10H2,1-3H3/p+1/t11-/m0/s1.
What are the key properties of [(2S)-2-(2-bromobenzoyl)oxypropyl]-diethylazanium?
[(2S)-2-(2-bromobenzoyl)oxypropyl]-diethylazanium has a molecular weight of 315.23 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(2-bromobenzoyl)oxypropyl]-diethylazanium is sourced from PubChem (CID 2430585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).