[2-(3-bromophenyl)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]azanium

C13H17BrNO2+ — CID 2378983

IUPAC[2-(3-bromophenyl)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]azanium
SMILESO=C(C[NH2+]C[C@@H]1CCCO1)c1cccc(Br)c1
InChIInChI=1S/C13H16BrNO2/c14-11-4-1-3-10(7-11)13(16)9-15-8-12-5-2-6-17-12/h1,3-4,7,12,15H,2,5-6,8-9H2/p+1/t12-/m0/s1
InChIKeyWVYZWHKAXCIQCE-LBPRGKRZSA-O
MW299.19 g/mol
LogP1.37
Rot. Bonds5

About [2-(3-bromophenyl)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]azanium

[2-(3-bromophenyl)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]azanium (PubChem CID 2378983) has the molecular formula C13H17BrNO2+ and a molecular weight of 299.19 g/mol. Its IUPAC name is [2-(3-bromophenyl)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]azanium.

Molecular Properties

Compound Name[2-(3-bromophenyl)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]azanium
PubChem CID2378983
Molecular FormulaC13H17BrNO2+
Molecular Weight299.19 g/mol
Exact Mass298.04
IUPAC Name[2-(3-bromophenyl)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]azanium
SMILESO=C(C[NH2+]C[C@@H]1CCCO1)c1cccc(Br)c1
InChIInChI=1S/C13H16BrNO2/c14-11-4-1-3-10(7-11)13(16)9-15-8-12-5-2-6-17-12/h1,3-4,7,12,15H,2,5-6,8-9H2/p+1/t12-/m0/s1
InChIKeyWVYZWHKAXCIQCE-LBPRGKRZSA-O
XLogP1.37
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [2-(3-bromophenyl)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]azanium 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

1-(3-bromophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495053
1-(3-bromophenyl)-2-[methyl(oxolan-2-ylmethyl)amino]ethanone
CID 61431815
1-(3-bromophenyl)-3-(1,3-dioxan-2-yl)propan-1-one
CID 24727811
1-(3-bromophenyl)-2-cyclopentylethanone
CID 62620769
1-(3-bromophenyl)-3-(oxolan-2-yl)propan-1-ol
CID 65161913
1-(3-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 65167153
N-(3-bromophenyl)-3-(oxan-2-yl)propanamide
CID 63939425
N'-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 2274084
1-(3-bromophenyl)butan-1-one
CID 18417701
1-(3-bromophenyl)-2-cyclopentylsulfinylethanone
CID 64639173
3-bromo-N-(oxolan-2-ylmethyl)aniline
CID 43179930
(E)-3-(3-bromophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 7964689

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromophenyl)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]azanium?
The IUPAC name of [2-(3-bromophenyl)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]azanium (CID 2378983) is [2-(3-bromophenyl)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]azanium.
What is the SMILES notation for [2-(3-bromophenyl)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]azanium?
The canonical SMILES for [2-(3-bromophenyl)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]azanium is O=C(C[NH2+]C[C@@H]1CCCO1)c1cccc(Br)c1.
What is the InChIKey of [2-(3-bromophenyl)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]azanium?
The InChIKey is WVYZWHKAXCIQCE-LBPRGKRZSA-O. The full InChI is InChI=1S/C13H16BrNO2/c14-11-4-1-3-10(7-11)13(16)9-15-8-12-5-2-6-17-12/h1,3-4,7,12,15H,2,5-6,8-9H2/p+1/t12-/m0/s1.
What are the key properties of [2-(3-bromophenyl)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]azanium?
[2-(3-bromophenyl)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]azanium has a molecular weight of 299.19 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromophenyl)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]azanium is sourced from PubChem (CID 2378983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).