2-azaniumylethyl-[4-(3-bromophenoxy)butyl]azanium

C12H21BrN2O+2 — CID 2506295

IUPAC2-azaniumylethyl-[4-(3-bromophenoxy)butyl]azanium
SMILES[NH3+]CC[NH2+]CCCCOc1cccc(Br)c1
InChIInChI=1S/C12H19BrN2O/c13-11-4-3-5-12(10-11)16-9-2-1-7-15-8-6-14/h3-5,10,15H,1-2,6-9,14H2/p+2
InChIKeySKSNKPFBAYHOBL-UHFFFAOYSA-P
MW289.22 g/mol
LogP0.41
Rot. Bonds8

About 2-azaniumylethyl-[4-(3-bromophenoxy)butyl]azanium

2-azaniumylethyl-[4-(3-bromophenoxy)butyl]azanium (PubChem CID 2506295) has the molecular formula C12H21BrN2O+2 and a molecular weight of 289.22 g/mol. Its IUPAC name is 2-azaniumylethyl-[4-(3-bromophenoxy)butyl]azanium.

Molecular Properties

Compound Name2-azaniumylethyl-[4-(3-bromophenoxy)butyl]azanium
PubChem CID2506295
Molecular FormulaC12H21BrN2O+2
Molecular Weight289.22 g/mol
Exact Mass288.08
IUPAC Name2-azaniumylethyl-[4-(3-bromophenoxy)butyl]azanium
SMILES[NH3+]CC[NH2+]CCCCOc1cccc(Br)c1
InChIInChI=1S/C12H19BrN2O/c13-11-4-3-5-12(10-11)16-9-2-1-7-15-8-6-14/h3-5,10,15H,1-2,6-9,14H2/p+2
InChIKeySKSNKPFBAYHOBL-UHFFFAOYSA-P
XLogP0.41
TPSA53.48 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.22
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromophenoxy)propyl-prop-2-enylazanium
CID 2299596
3-(3-bromophenoxy)propane-1-thiol
CID 79019350
2-[2-(3-bromophenoxy)ethoxy]ethyl-(2-hydroxyethyl)azanium
CID 2299743
1-bromo-3-hex-5-enoxybenzene
CID 146004224
1-bromo-3-[2-(4-methoxyphenoxy)ethoxy]benzene
CID 55327692
1-bromo-3-(10,10,10-trifluorodecoxy)benzene
CID 151626696
1-bromo-3-(4-methylpentoxy)benzene
CID 83156174
9-(3-bromophenoxy)nonane-1-sulfonamide
CID 105343891
3-[2-(3-bromophenoxy)ethoxy]phenol
CID 39445112
1-[4-[3-(3-bromophenoxy)propoxy]phenyl]pyrrole
CID 122177772
1-[4-(3-bromophenoxy)butyl]piperidine
CID 2297384
4-(3-bromophenoxy)butanethioamide
CID 24706403

Frequently Asked Questions

What is the IUPAC name of 2-azaniumylethyl-[4-(3-bromophenoxy)butyl]azanium?
The IUPAC name of 2-azaniumylethyl-[4-(3-bromophenoxy)butyl]azanium (CID 2506295) is 2-azaniumylethyl-[4-(3-bromophenoxy)butyl]azanium.
What is the SMILES notation for 2-azaniumylethyl-[4-(3-bromophenoxy)butyl]azanium?
The canonical SMILES for 2-azaniumylethyl-[4-(3-bromophenoxy)butyl]azanium is [NH3+]CC[NH2+]CCCCOc1cccc(Br)c1.
What is the InChIKey of 2-azaniumylethyl-[4-(3-bromophenoxy)butyl]azanium?
The InChIKey is SKSNKPFBAYHOBL-UHFFFAOYSA-P. The full InChI is InChI=1S/C12H19BrN2O/c13-11-4-3-5-12(10-11)16-9-2-1-7-15-8-6-14/h3-5,10,15H,1-2,6-9,14H2/p+2.
What are the key properties of 2-azaniumylethyl-[4-(3-bromophenoxy)butyl]azanium?
2-azaniumylethyl-[4-(3-bromophenoxy)butyl]azanium has a molecular weight of 289.22 g/mol, XLogP of 0.41, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumylethyl-[4-(3-bromophenoxy)butyl]azanium is sourced from PubChem (CID 2506295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).