3-[2-(4-bromophenyl)ethylamino]propyl sulfite

C11H15BrNO3S- — CID 174503220

IUPAC3-[2-(4-bromophenyl)ethylamino]propyl sulfite
SMILESO=S([O-])OCCCNCCc1ccc(Br)cc1
InChIInChI=1S/C11H16BrNO3S/c12-11-4-2-10(3-5-11)6-8-13-7-1-9-16-17(14)15/h2-5,13H,1,6-9H2,(H,14,15)/p-1
InChIKeyWOWBEJHZALPQTF-UHFFFAOYSA-M
MW321.22 g/mol
LogP1.78
Rot. Bonds8

About 3-[2-(4-bromophenyl)ethylamino]propyl sulfite

3-[2-(4-bromophenyl)ethylamino]propyl sulfite (PubChem CID 174503220) has the molecular formula C11H15BrNO3S- and a molecular weight of 321.22 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)ethylamino]propyl sulfite.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)ethylamino]propyl sulfite
PubChem CID174503220
Molecular FormulaC11H15BrNO3S-
Molecular Weight321.22 g/mol
Exact Mass320.00
IUPAC Name3-[2-(4-bromophenyl)ethylamino]propyl sulfite
SMILESO=S([O-])OCCCNCCc1ccc(Br)cc1
InChIInChI=1S/C11H16BrNO3S/c12-11-4-2-10(3-5-11)6-8-13-7-1-9-16-17(14)15/h2-5,13H,1,6-9H2,(H,14,15)/p-1
InChIKeyWOWBEJHZALPQTF-UHFFFAOYSA-M
XLogP1.78
TPSA61.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-bromophenyl)ethylamino]propane-1-thiol
CID 115225083
1-bromo-4-[2-(sulfinoamino)ethyl]benzene
CID 89455632
2-(4-aminophenyl)ethyl sulfite
CID 89371135
[2-[4-[4-[2-(sulfinatomethylamino)ethyl]phenyl]phenyl]ethylamino]methanesulfinate
CID 174391524
N-[2-[(4-bromophenyl)methoxy]ethyl]-2-thiophen-3-ylethanamine
CID 82825014
4-bromo-N-[3-(2-phenylethylamino)propyl]benzamide
CID 118607477
3-benzamidopropyl sulfite
CID 174467673
1-bromo-4-[2-(4-bromophenyl)ethyl]benzene
CID 12594240
4-[2-[(4-bromophenyl)methylamino]ethyl]phenol
CID 61236714
3-(4-bromophenyl)sulfinyl-N-(2-methoxyethyl)propan-1-amine
CID 64653443
3-[(4-bromophenyl)methoxy]-N-methylpropan-1-amine
CID 82831550
3-methylsulfinyl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine
CID 113487445

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)ethylamino]propyl sulfite?
The IUPAC name of 3-[2-(4-bromophenyl)ethylamino]propyl sulfite (CID 174503220) is 3-[2-(4-bromophenyl)ethylamino]propyl sulfite.
What is the SMILES notation for 3-[2-(4-bromophenyl)ethylamino]propyl sulfite?
The canonical SMILES for 3-[2-(4-bromophenyl)ethylamino]propyl sulfite is O=S([O-])OCCCNCCc1ccc(Br)cc1.
What is the InChIKey of 3-[2-(4-bromophenyl)ethylamino]propyl sulfite?
The InChIKey is WOWBEJHZALPQTF-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16BrNO3S/c12-11-4-2-10(3-5-11)6-8-13-7-1-9-16-17(14)15/h2-5,13H,1,6-9H2,(H,14,15)/p-1.
What are the key properties of 3-[2-(4-bromophenyl)ethylamino]propyl sulfite?
3-[2-(4-bromophenyl)ethylamino]propyl sulfite has a molecular weight of 321.22 g/mol, XLogP of 1.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)ethylamino]propyl sulfite is sourced from PubChem (CID 174503220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).