3-(3-bromophenoxy)propyl-prop-2-enylazanium

C12H17BrNO+ — CID 2299596

IUPAC3-(3-bromophenoxy)propyl-prop-2-enylazanium
SMILESC=CC[NH2+]CCCOc1cccc(Br)c1
InChIInChI=1S/C12H16BrNO/c1-2-7-14-8-4-9-15-12-6-3-5-11(13)10-12/h2-3,5-6,10,14H,1,4,7-9H2/p+1
InChIKeyPECDAEUUVJNYQB-UHFFFAOYSA-O
MW271.18 g/mol
LogP1.97
Rot. Bonds7

About 3-(3-bromophenoxy)propyl-prop-2-enylazanium

3-(3-bromophenoxy)propyl-prop-2-enylazanium (PubChem CID 2299596) has the molecular formula C12H17BrNO+ and a molecular weight of 271.18 g/mol. Its IUPAC name is 3-(3-bromophenoxy)propyl-prop-2-enylazanium.

Molecular Properties

Compound Name3-(3-bromophenoxy)propyl-prop-2-enylazanium
PubChem CID2299596
Molecular FormulaC12H17BrNO+
Molecular Weight271.18 g/mol
Exact Mass270.05
IUPAC Name3-(3-bromophenoxy)propyl-prop-2-enylazanium
SMILESC=CC[NH2+]CCCOc1cccc(Br)c1
InChIInChI=1S/C12H16BrNO/c1-2-7-14-8-4-9-15-12-6-3-5-11(13)10-12/h2-3,5-6,10,14H,1,4,7-9H2/p+1
InChIKeyPECDAEUUVJNYQB-UHFFFAOYSA-O
XLogP1.97
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.18
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-hex-5-enoxybenzene
CID 146004224
2-(3-methoxyphenoxy)ethyl-prop-2-enylazanium
CID 7285461
2-azaniumylethyl-[4-(3-bromophenoxy)butyl]azanium
CID 2506295
3-(3-bromophenoxy)propane-1-thiol
CID 79019350
1-bromo-3-[2-(4-methoxyphenoxy)ethoxy]benzene
CID 55327692
1-bromo-3-(4-methylpentoxy)benzene
CID 83156174
1-[2-(3-bromophenoxy)ethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 55378562
2-[2-(3-bromophenoxy)ethoxy]ethyl-(2-hydroxyethyl)azanium
CID 2299743
3-[2-(3-bromophenoxy)ethoxy]phenol
CID 39445112
2-[2-(3-bromophenoxy)ethyl]-2-methylbut-3-en-1-ol
CID 102641790
4-(3-bromophenoxy)butanethioamide
CID 24706403
1-bromo-3-[3-(2-methoxyethoxy)propoxy]benzene
CID 103409891

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenoxy)propyl-prop-2-enylazanium?
The IUPAC name of 3-(3-bromophenoxy)propyl-prop-2-enylazanium (CID 2299596) is 3-(3-bromophenoxy)propyl-prop-2-enylazanium.
What is the SMILES notation for 3-(3-bromophenoxy)propyl-prop-2-enylazanium?
The canonical SMILES for 3-(3-bromophenoxy)propyl-prop-2-enylazanium is C=CC[NH2+]CCCOc1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenoxy)propyl-prop-2-enylazanium?
The InChIKey is PECDAEUUVJNYQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16BrNO/c1-2-7-14-8-4-9-15-12-6-3-5-11(13)10-12/h2-3,5-6,10,14H,1,4,7-9H2/p+1.
What are the key properties of 3-(3-bromophenoxy)propyl-prop-2-enylazanium?
3-(3-bromophenoxy)propyl-prop-2-enylazanium has a molecular weight of 271.18 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenoxy)propyl-prop-2-enylazanium is sourced from PubChem (CID 2299596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).