2-[(3-bromophenyl)methylamino]ethanesulfonic acid

C9H12BrNO3S — CID 66553109

IUPAC2-[(3-bromophenyl)methylamino]ethanesulfonic acid
SMILESO=S(=O)(O)CCNCc1cccc(Br)c1
InChIInChI=1S/C9H12BrNO3S/c10-9-3-1-2-8(6-9)7-11-4-5-15(12,13)14/h1-3,6,11H,4-5,7H2,(H,12,13,14)
InChIKeyZPPIYSKMLNAVOI-UHFFFAOYSA-N
MW294.17 g/mol
LogP1.43
Rot. Bonds5

About 2-[(3-bromophenyl)methylamino]ethanesulfonic acid

2-[(3-bromophenyl)methylamino]ethanesulfonic acid (PubChem CID 66553109) has the molecular formula C9H12BrNO3S and a molecular weight of 294.17 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylamino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylamino]ethanesulfonic acid
PubChem CID66553109
Molecular FormulaC9H12BrNO3S
Molecular Weight294.17 g/mol
Exact Mass292.97
IUPAC Name2-[(3-bromophenyl)methylamino]ethanesulfonic acid
SMILESO=S(=O)(O)CCNCc1cccc(Br)c1
InChIInChI=1S/C9H12BrNO3S/c10-9-3-1-2-8(6-9)7-11-4-5-15(12,13)14/h1-3,6,11H,4-5,7H2,(H,12,13,14)
InChIKeyZPPIYSKMLNAVOI-UHFFFAOYSA-N
XLogP1.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.17
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Ethanethiol, 2-((4-(p-bromophenyl)butyl)amino)-, hydrogen sulfate (ester)
CID 217430
N-((3-bromophenyl)methyl)methanesulfonamide
CID 6464358
2-(4-Bromobenzyl)isothiazolidine 1,1-dioxide
CID 47176171
2-[(3-Fluorobenzyl)amino]ethanesulfonic Acid
CID 66553104
2-[(3-Methylbenzyl)amino]ethanesulfonic Acid
CID 66553106
2-(Benzylamino)ethanesulfonic Acid
CID 13053017
N-[2-[(2-bromo-5-fluorophenyl)methylamino]ethyl]ethanesulfonamide
CID 71906873
N-[(4-bromophenyl)methyl]-2-pyrrolidin-1-ylethanesulfonamide
CID 76328427
N-[3-[(2-bromo-4-methylphenyl)methylamino]propyl]methanesulfonamide
CID 84589560
N-[(2-bromo-5-fluorophenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 84592361
N-(4-Bromo-3-methylbenzyl)-2-(methylsulfonyl)ethanamine
CID 66474658
[1-[(3-Bromophenyl)methyl]pyrrolidin-2-yl]methanesulfonamide
CID 71967808

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylamino]ethanesulfonic acid?
The IUPAC name of 2-[(3-bromophenyl)methylamino]ethanesulfonic acid (CID 66553109) is 2-[(3-bromophenyl)methylamino]ethanesulfonic acid.
What is the SMILES notation for 2-[(3-bromophenyl)methylamino]ethanesulfonic acid?
The canonical SMILES for 2-[(3-bromophenyl)methylamino]ethanesulfonic acid is O=S(=O)(O)CCNCc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methylamino]ethanesulfonic acid?
The InChIKey is ZPPIYSKMLNAVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO3S/c10-9-3-1-2-8(6-9)7-11-4-5-15(12,13)14/h1-3,6,11H,4-5,7H2,(H,12,13,14).
What are the key properties of 2-[(3-bromophenyl)methylamino]ethanesulfonic acid?
2-[(3-bromophenyl)methylamino]ethanesulfonic acid has a molecular weight of 294.17 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylamino]ethanesulfonic acid is sourced from PubChem (CID 66553109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).